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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/H75-80b392c8/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H75-80b392c8/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACG_ curr_seq: _CGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACG chainId: B, chainSeq: CGUGUGUGUGUGUGUGUGUGU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.895206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.895206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.602524 (E_RNA) where: Base-Base interactions energy: -6.144 where: short stacking energy: -6.144 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 757.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -350.297547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.297547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.698550 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.719 local terms energy: -127.208709 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 15.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -367.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.510006 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -92.051 Base-Backbone interact. energy: -0.166 local terms energy: -133.316512 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -334.276319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.276319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.028815 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -90.559 Base-Backbone interact. energy: -0.121 local terms energy: -101.587264 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.629569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.629569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.580228 (E_RNA) where: Base-Base interactions energy: -219.946 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.165 local terms energy: -106.469942 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 11.951 (S_DIST_RNA) chem. 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: -363.552374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.159164 (E_RNA) where: Base-Base interactions energy: -263.988 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.625 local terms energy: -118.697052 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 18.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -302.967894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.942583 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -76.203 Base-Backbone interact. energy: -0.928 local terms energy: -115.073495 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 13.975 (S_DIST_RNA) chem. 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: -308.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.583139 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -80.387 Base-Backbone interact. energy: 1.879 local terms energy: -97.216661 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -19.374 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -333.712659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.712659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.624192 (E_RNA) where: Base-Base interactions energy: -242.398 where: short stacking energy: -97.992 Base-Backbone interact. energy: -0.057 local terms energy: -100.342789 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -298.945391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.945391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.797086 (E_RNA) where: Base-Base interactions energy: -223.920 where: short stacking energy: -79.182 Base-Backbone interact. energy: -0.345 local terms energy: -95.794598 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 18.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -333.088276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.088276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.714086 (E_RNA) where: Base-Base interactions energy: -252.417 where: short stacking energy: -89.036 Base-Backbone interact. energy: -0.512 local terms energy: -90.356093 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -386.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.851242 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -102.292 Base-Backbone interact. energy: -0.796 local terms energy: -125.567651 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 14.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -407.208130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.208130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.555745 (E_RNA) where: Base-Base interactions energy: -299.965 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.434 local terms energy: -116.513450 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -387.178223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.227871 (E_RNA) where: Base-Base interactions energy: -280.165 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.299 local terms energy: -112.764217 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -390.626158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.928823 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.758 local terms energy: -127.866296 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 22.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -333.314123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.397699 (E_RNA) where: Base-Base interactions energy: -229.922 where: short stacking energy: -81.821 Base-Backbone interact. energy: 0.463 local terms energy: -114.937930 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 11.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -341.754759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.754759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.964901 (E_RNA) where: Base-Base interactions energy: -258.192 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.298 local terms energy: -88.719849 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -357.408563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.408563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492371 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -91.883 Base-Backbone interact. energy: 0.184 local terms energy: -111.838961 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 14.084 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -327.143641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.143641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.993260 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.209 local terms energy: -108.169493 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 15.850 (S_DIST_RNA) chem. 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: -381.519653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.519653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667202 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -91.213 Base-Backbone interact. energy: -1.025 local terms energy: -119.615591 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 8.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -395.265693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.950133 (E_RNA) where: Base-Base interactions energy: -286.790 where: short stacking energy: -104.150 Base-Backbone interact. energy: -0.444 local terms energy: -114.716894 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -427.306965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.306965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.659333 (E_RNA) where: Base-Base interactions energy: -305.057 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.158 local terms energy: -131.444871 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 9.352 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -403.506526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.506526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.742357 (E_RNA) where: Base-Base interactions energy: -294.188 where: short stacking energy: -107.433 Base-Backbone interact. energy: -1.576 local terms energy: -120.977916 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -403.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.697496 (E_RNA) where: Base-Base interactions energy: -289.880 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.446 local terms energy: -135.371004 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 22.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -396.330041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.330041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.364474 (E_RNA) where: Base-Base interactions energy: -285.924 where: short stacking energy: -103.712 Base-Backbone interact. energy: -1.303 local terms energy: -116.137079 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -386.910988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.010052 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -98.807 Base-Backbone interact. energy: 0.389 local terms energy: -130.535657 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 17.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -374.389949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.389949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568582 (E_RNA) where: Base-Base interactions energy: -282.386 where: short stacking energy: -100.192 Base-Backbone interact. energy: -0.742 local terms energy: -95.440321 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -441.700736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.700736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.724882 (E_RNA) where: Base-Base interactions energy: -335.053 where: short stacking energy: -127.160 Base-Backbone interact. energy: -1.473 local terms energy: -115.199049 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 10.024 (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: 4 Temperature: 1.250000 Total energy: -338.423718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.423718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.097766 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -95.700 Base-Backbone interact. energy: 2.621 local terms energy: -96.282455 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 16.674 (S_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: -395.082119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.322827 (E_RNA) where: Base-Base interactions energy: -302.129 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.277 local terms energy: -98.917409 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -370.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.379185 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -104.878 Base-Backbone interact. energy: 1.546 local terms energy: -122.048209 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -445.669658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.669658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.587093 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -126.934 Base-Backbone interact. energy: -0.535 local terms energy: -137.004390 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 15.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.210915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.210915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.257050 (E_RNA) where: Base-Base interactions energy: -313.653 where: short stacking energy: -131.608 Base-Backbone interact. energy: -1.000 local terms energy: -128.603476 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 20.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -396.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.388488 (E_RNA) where: Base-Base interactions energy: -279.938 where: short stacking energy: -102.504 Base-Backbone interact. energy: 0.006 local terms energy: -127.456579 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 10.461 (S_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: 5 Temperature: 1.050000 Total energy: -438.560073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.560073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.869139 (E_RNA) where: Base-Base interactions energy: -317.978 where: short stacking energy: -114.223 Base-Backbone interact. energy: 0.257 local terms energy: -126.148106 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -384.910046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.910046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.846981 (E_RNA) where: Base-Base interactions energy: -271.831 where: short stacking energy: -106.960 Base-Backbone interact. energy: -1.001 local terms energy: -125.015194 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 12.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -479.000415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.000415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.924622 (E_RNA) where: Base-Base interactions energy: -363.253 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.024 local terms energy: -122.647991 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -374.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.820110 (E_RNA) where: Base-Base interactions energy: -293.355 where: short stacking energy: -109.803 Base-Backbone interact. energy: 0.646 local terms energy: -101.110629 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -413.341294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.341294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.557216 (E_RNA) where: Base-Base interactions energy: -304.633 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.311 local terms energy: -117.613464 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 9.216 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -407.083715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.083715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.775520 (E_RNA) where: Base-Base interactions energy: -300.231 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.873 local terms energy: -117.672389 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 11.692 (S_DIST_RNA) chem. 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: -395.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.822998 (E_RNA) where: Base-Base interactions energy: -283.741 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.063 local terms energy: -126.538847 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -453.142410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.142410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.638735 (E_RNA) where: Base-Base interactions energy: -339.907 where: short stacking energy: -133.003 Base-Backbone interact. energy: 2.133 local terms energy: -129.864529 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -422.302977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.302977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.121638 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -127.652 Base-Backbone interact. energy: -0.527 local terms energy: -132.253141 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 21.819 (S_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: 6 Temperature: 1.000000 Total energy: -458.332893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.455992 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.362 local terms energy: -140.697689 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 7.123 (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: 6 Temperature: 1.050000 Total energy: -411.045498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.045498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.506028 (E_RNA) where: Base-Base interactions energy: -306.435 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.285 local terms energy: -114.785994 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -491.202366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159216 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -141.408 Base-Backbone interact. energy: -1.006 local terms energy: -122.166017 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -417.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.035878 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -108.964 Base-Backbone interact. energy: -1.054 local terms energy: -115.043591 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -429.421775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.332361 (E_RNA) where: Base-Base interactions energy: -321.620 where: short stacking energy: -122.745 Base-Backbone interact. energy: -0.782 local terms energy: -118.930381 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 11.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -439.464358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.464358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.519457 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -125.545 Base-Backbone interact. energy: -0.335 local terms energy: -118.629836 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 8.055 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -428.600376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.600376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.094650 (E_RNA) where: Base-Base interactions energy: -320.973 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.504 local terms energy: -117.617305 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -374.365933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.365933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394299 (E_RNA) where: Base-Base interactions energy: -275.886 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.054 local terms energy: -106.454235 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 8.028 (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: 7 Temperature: 0.900000 Total energy: -459.596662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.596662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.543593 (E_RNA) where: Base-Base interactions energy: -331.274 where: short stacking energy: -121.878 Base-Backbone interact. energy: -1.420 local terms energy: -134.248015 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -493.254158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577102 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.760 local terms energy: -126.196285 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.268465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.268465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.732775 (E_RNA) where: Base-Base interactions energy: -321.766 where: short stacking energy: -120.857 Base-Backbone interact. energy: -0.672 local terms energy: -131.294816 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 15.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -496.967660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.967660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.959351 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -130.732 Base-Backbone interact. energy: -0.310 local terms energy: -130.828398 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -460.592425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.592425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.145675 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.380 local terms energy: -128.947866 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -409.596172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.201966 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.963 local terms energy: -112.456014 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -400.205967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.205967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.901779 (E_RNA) where: Base-Base interactions energy: -303.016 where: short stacking energy: -111.532 Base-Backbone interact. energy: 0.496 local terms energy: -109.382232 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 11.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -434.670390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.670390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.942742 (E_RNA) where: Base-Base interactions energy: -336.641 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.397 local terms energy: -105.904809 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -415.942491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.084197 (E_RNA) where: Base-Base interactions energy: -307.038 where: short stacking energy: -115.690 Base-Backbone interact. energy: -0.071 local terms energy: -120.375086 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -383.485589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.331141 (E_RNA) where: Base-Base interactions energy: -274.350 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.893 local terms energy: -118.087631 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -510.858536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.858536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.633933 (E_RNA) where: Base-Base interactions energy: -380.014 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.532 local terms energy: -134.088216 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -468.647072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.647072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.991643 (E_RNA) where: Base-Base interactions energy: -342.647 where: short stacking energy: -131.203 Base-Backbone interact. energy: 0.063 local terms energy: -137.407284 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -507.805877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.805877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271475 (E_RNA) where: Base-Base interactions energy: -374.823 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.620 local terms energy: -137.828697 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -424.364133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.779772 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.722 local terms energy: -132.951110 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 18.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -395.328464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.328464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.856048 (E_RNA) where: Base-Base interactions energy: -284.642 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.842 local terms energy: -126.371962 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 16.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -483.669530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489096 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.240 local terms energy: -123.295576 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -456.276266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.276266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.990464 (E_RNA) where: Base-Base interactions energy: -345.376 where: short stacking energy: -147.414 Base-Backbone interact. energy: -0.317 local terms energy: -118.297630 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -407.902802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.902802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.345856 (E_RNA) where: Base-Base interactions energy: -293.090 where: short stacking energy: -104.372 Base-Backbone interact. energy: -0.152 local terms energy: -125.103656 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -385.096507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.096507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.152320 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.217 local terms energy: -118.856122 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -33.547 Dist. restrs. and SS energy: 14.056 (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: 8 Temperature: 1.350000 Total energy: -428.069892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.688856 (E_RNA) where: Base-Base interactions energy: -329.611 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.041 local terms energy: -112.115832 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -508.852441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.078730 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -136.963 Base-Backbone interact. energy: -0.633 local terms energy: -136.689571 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -523.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819011 (E_RNA) where: Base-Base interactions energy: -391.224 where: short stacking energy: -147.342 Base-Backbone interact. energy: -1.409 local terms energy: -136.185843 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -506.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.677049 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.860 local terms energy: -140.694209 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. 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: -442.934260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.934260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132722 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -127.161 Base-Backbone interact. energy: -1.335 local terms energy: -135.712249 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 18.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -415.094740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.094740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.111476 (E_RNA) where: Base-Base interactions energy: -304.895 where: short stacking energy: -113.301 Base-Backbone interact. energy: 1.445 local terms energy: -122.661955 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 11.017 (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: 9 Temperature: 1.150000 Total energy: -520.739276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048140 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.130 local terms energy: -132.922146 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -456.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.859958 (E_RNA) where: Base-Base interactions energy: -345.039 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.575 local terms energy: -120.245968 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -416.843760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.843760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.559867 (E_RNA) where: Base-Base interactions energy: -309.037 where: short stacking energy: -121.378 Base-Backbone interact. energy: 0.133 local terms energy: -119.656066 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -410.357609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.357609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510518 (E_RNA) where: Base-Base interactions energy: -302.689 where: short stacking energy: -113.832 Base-Backbone interact. energy: 0.859 local terms energy: -115.681072 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -455.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.419407 (E_RNA) where: Base-Base interactions energy: -345.253 where: short stacking energy: -133.524 Base-Backbone interact. energy: 2.187 local terms energy: -122.351105 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -541.548351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.200415 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.582 local terms energy: -152.863518 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. 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: -499.332958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.375835 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -134.532 Base-Backbone interact. energy: 0.607 local terms energy: -143.474376 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -516.248016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.248016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449116 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -137.839 Base-Backbone interact. energy: -0.756 local terms energy: -140.905813 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -437.402055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.402055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.849613 (E_RNA) where: Base-Base interactions energy: -318.863 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.584 local terms energy: -132.402938 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -543.254416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437932 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.056 local terms energy: -127.965846 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -419.324647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.324647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.172982 (E_RNA) where: Base-Base interactions energy: -309.562 where: short stacking energy: -112.875 Base-Backbone interact. energy: -1.239 local terms energy: -118.372440 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -452.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.214629 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.244 local terms energy: -132.143919 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -425.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077000 (E_RNA) where: Base-Base interactions energy: -319.816 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.194 local terms energy: -112.067231 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -446.877710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.877710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.100016 (E_RNA) where: Base-Base interactions energy: -336.863 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.364 local terms energy: -117.940199 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -406.031765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.285183 (E_RNA) where: Base-Base interactions energy: -295.925 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.137 local terms energy: -116.222975 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 6.253 (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: 6 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -547.359293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430909 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.574 local terms energy: -145.717751 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -513.798553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.856448 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -142.002 Base-Backbone interact. energy: -0.934 local terms energy: -148.608992 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.183153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024904 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -147.784 Base-Backbone interact. energy: -0.414 local terms energy: -133.255233 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -558.614217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.614217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721725 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.084 local terms energy: -133.758700 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.263829 (E_RNA) where: Base-Base interactions energy: -329.041 where: short stacking energy: -124.199 Base-Backbone interact. energy: -1.046 local terms energy: -134.177201 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -448.209898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319117 (E_RNA) where: Base-Base interactions energy: -332.536 where: short stacking energy: -124.447 Base-Backbone interact. energy: -1.499 local terms energy: -123.284830 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -413.255488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.255488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.390491 (E_RNA) where: Base-Base interactions energy: -290.363 where: short stacking energy: -108.072 Base-Backbone interact. energy: 0.556 local terms energy: -132.583269 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -461.630768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.630768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.634897 (E_RNA) where: Base-Base interactions energy: -347.364 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.107 local terms energy: -120.163050 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -439.054838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.054838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463746 (E_RNA) where: Base-Base interactions energy: -325.920 where: short stacking energy: -123.484 Base-Backbone interact. energy: 0.246 local terms energy: -124.789365 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 11.409 (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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -413.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.383796 (E_RNA) where: Base-Base interactions energy: -298.104 where: short stacking energy: -106.927 Base-Backbone interact. energy: 2.416 local terms energy: -123.696261 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 6.035 (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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -538.243840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.648743 (E_RNA) where: Base-Base interactions energy: -394.143 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.387 local terms energy: -145.117963 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -527.692029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.403561 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -143.834 Base-Backbone interact. energy: 1.627 local terms energy: -143.997916 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -579.363389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.580566 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.191 local terms energy: -154.439952 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -479.323405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.323405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.158101 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.310 local terms energy: -125.433840 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -472.344848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.344848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945046 (E_RNA) where: Base-Base interactions energy: -355.234 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.036 local terms energy: -121.675130 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -449.253931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.253931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.935082 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -128.321 Base-Backbone interact. energy: 1.677 local terms energy: -128.173427 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354978 (E_RNA) where: Base-Base interactions energy: -358.207 where: short stacking energy: -132.012 Base-Backbone interact. energy: -0.075 local terms energy: -133.072576 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -393.229162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.979169 (E_RNA) where: Base-Base interactions energy: -279.337 where: short stacking energy: -103.480 Base-Backbone interact. energy: -0.072 local terms energy: -123.570079 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -434.486748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.486748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.202634 (E_RNA) where: Base-Base interactions energy: -322.658 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.384 local terms energy: -124.160493 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -421.385207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.385207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.599827 (E_RNA) where: Base-Base interactions energy: -305.562 where: short stacking energy: -117.321 Base-Backbone interact. energy: -0.009 local terms energy: -123.028662 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 7.215 (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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -554.087750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.358772 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.687 local terms energy: -138.336114 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -582.479293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.653806 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.330 local terms energy: -157.480211 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -519.378208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.378208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.410874 (E_RNA) where: Base-Base interactions energy: -377.842 where: short stacking energy: -143.199 Base-Backbone interact. energy: 0.602 local terms energy: -146.170889 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -496.466494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.756774 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.478 local terms energy: -129.472048 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -471.960342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.960342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.206305 (E_RNA) where: Base-Base interactions energy: -340.962 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.806 local terms energy: -133.438287 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.228382 (E_RNA) where: Base-Base interactions energy: -357.489 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.295 local terms energy: -126.444548 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 4.156 (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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -449.918053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.918053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.629658 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -121.339 Base-Backbone interact. energy: -0.110 local terms energy: -129.097405 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 12.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -445.682747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.682747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.185830 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -130.142 Base-Backbone interact. energy: -0.867 local terms energy: -122.037380 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -409.244413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.244413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.093805 (E_RNA) where: Base-Base interactions energy: -309.257 where: short stacking energy: -109.533 Base-Backbone interact. energy: -1.954 local terms energy: -110.882341 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -422.177629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.177629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.583853 (E_RNA) where: Base-Base interactions energy: -303.398 where: short stacking energy: -104.737 Base-Backbone interact. energy: 0.902 local terms energy: -125.087808 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 5.406 (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: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -588.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975153 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.117 local terms energy: -162.110278 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -44.497 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -557.894911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252342 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.885 local terms energy: -143.085918 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -513.600611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.935450 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -143.276 Base-Backbone interact. energy: -0.252 local terms energy: -136.223076 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -523.851941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.390387 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -148.609 Base-Backbone interact. energy: -0.806 local terms energy: -141.372768 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.316968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.316968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.386015 (E_RNA) where: Base-Base interactions energy: -355.405 where: short stacking energy: -130.920 Base-Backbone interact. energy: -0.078 local terms energy: -134.902744 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 2.069 (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: 14 Temperature: 1.150000 Total energy: -466.750455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.750455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.194989 (E_RNA) where: Base-Base interactions energy: -332.360 where: short stacking energy: -133.166 Base-Backbone interact. energy: -1.231 local terms energy: -136.604066 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -443.816691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.238512 (E_RNA) where: Base-Base interactions energy: -332.077 where: short stacking energy: -129.343 Base-Backbone interact. energy: 0.088 local terms energy: -120.249501 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -446.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483967 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -130.266 Base-Backbone interact. energy: -1.475 local terms energy: -125.566282 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -384.747380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.467510 (E_RNA) where: Base-Base interactions energy: -294.536 where: short stacking energy: -105.023 Base-Backbone interact. energy: -1.088 local terms energy: -104.843608 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -426.207441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.207441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.605947 (E_RNA) where: Base-Base interactions energy: -309.376 where: short stacking energy: -114.971 Base-Backbone interact. energy: -0.427 local terms energy: -126.802907 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -581.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.684160 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.228 local terms energy: -154.784488 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -575.260229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535912 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.538 local terms energy: -152.552726 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -45.568 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: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -524.801024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.801024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.929254 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -140.009 Base-Backbone interact. energy: -0.157 local terms energy: -139.765978 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -37.200 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -530.958801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.958801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829452 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -144.079 Base-Backbone interact. energy: -1.286 local terms energy: -148.892803 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 6.871 (S_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: 15 Temperature: 1.100000 Total energy: -493.123999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.176168 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -136.734 Base-Backbone interact. energy: 1.576 local terms energy: -140.455718 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -474.680384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.680384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.241672 (E_RNA) where: Base-Base interactions energy: -345.975 where: short stacking energy: -127.799 Base-Backbone interact. energy: -2.334 local terms energy: -131.933080 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -464.547836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.547836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779959 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.200 local terms energy: -135.873610 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -445.279319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.279319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.412006 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -121.882 Base-Backbone interact. energy: -1.879 local terms energy: -117.493878 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 12.133 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -359.018538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.018538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.362945 (E_RNA) where: Base-Base interactions energy: -263.836 where: short stacking energy: -102.133 Base-Backbone interact. energy: -2.371 local terms energy: -109.155830 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 16.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -398.734709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.734709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.257209 (E_RNA) where: Base-Base interactions energy: -290.941 where: short stacking energy: -104.192 Base-Backbone interact. energy: 5.457 local terms energy: -119.773084 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -585.130670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.303310 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.583 local terms energy: -152.856904 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -45.495 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: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -590.568365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668406 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.247 local terms energy: -150.336103 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -45.172 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: 16 Temperature: 1.000000 Total energy: -509.231015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.231015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.642730 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -142.125 Base-Backbone interact. energy: -0.587 local terms energy: -143.860823 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -534.680617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.557570 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -156.909 Base-Backbone interact. energy: -0.321 local terms energy: -138.817745 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -500.497901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814426 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.439 local terms energy: -134.599643 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -503.245313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.245313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.579562 (E_RNA) where: Base-Base interactions energy: -369.204 where: short stacking energy: -139.588 Base-Backbone interact. energy: -0.388 local terms energy: -134.987198 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -469.432899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.432899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.061271 (E_RNA) where: Base-Base interactions energy: -350.331 where: short stacking energy: -127.093 Base-Backbone interact. energy: -1.235 local terms energy: -127.494806 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 9.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -444.020105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.020105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.765723 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -129.918 Base-Backbone interact. energy: -1.214 local terms energy: -131.698687 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -395.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.578523 (E_RNA) where: Base-Base interactions energy: -291.866 where: short stacking energy: -107.570 Base-Backbone interact. energy: 0.170 local terms energy: -114.882830 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 11.281 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -379.226430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.704537 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -107.477 Base-Backbone interact. energy: -1.364 local terms energy: -92.058324 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 18.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -587.748521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993619 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -164.382 Base-Backbone interact. energy: -1.049 local terms energy: -153.841359 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -589.930466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.930466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195005 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.294 local terms energy: -156.047765 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -519.770669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.184115 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -145.357 Base-Backbone interact. energy: -1.490 local terms energy: -149.784281 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -517.692245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.536140 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -147.445 Base-Backbone interact. energy: 0.441 local terms energy: -145.401137 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 7.844 (S_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: 17 Temperature: 1.100000 Total energy: -523.917594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.917594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638886 (E_RNA) where: Base-Base interactions energy: -382.264 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.065 local terms energy: -146.310090 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -485.770451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.683062 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -131.244 Base-Backbone interact. energy: -1.041 local terms energy: -136.810837 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -493.660818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.660818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.368253 (E_RNA) where: Base-Base interactions energy: -364.508 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.583 local terms energy: -130.277198 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -447.454540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.454540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.957236 (E_RNA) where: Base-Base interactions energy: -330.744 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.719 local terms energy: -128.493576 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -411.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.833359 (E_RNA) where: Base-Base interactions energy: -297.498 where: short stacking energy: -115.756 Base-Backbone interact. energy: 1.469 local terms energy: -125.804411 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -388.030742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.030742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.950328 (E_RNA) where: Base-Base interactions energy: -291.849 where: short stacking energy: -100.808 Base-Backbone interact. energy: -2.308 local terms energy: -103.793991 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -593.362364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.362364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407889 (E_RNA) where: Base-Base interactions energy: -431.648 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.343 local terms energy: -161.416576 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -47.546 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: 18 Temperature: 0.950000 Total energy: -574.173266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.248681 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -159.598 Base-Backbone interact. energy: -1.311 local terms energy: -151.517482 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -530.054420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.226387 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.653 local terms energy: -146.475266 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 8.172 (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: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -501.621025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.361620 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -141.690 Base-Backbone interact. energy: -0.583 local terms energy: -138.468138 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -482.828347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.828347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.938453 (E_RNA) where: Base-Base interactions energy: -354.879 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.475 local terms energy: -137.584310 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -516.177827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.177827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.413099 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.141 local terms energy: -126.939633 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -39.405 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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -508.299446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.299446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.085965 (E_RNA) where: Base-Base interactions energy: -366.732 where: short stacking energy: -144.196 Base-Backbone interact. energy: 0.259 local terms energy: -143.613253 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -446.647870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.647870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.846235 (E_RNA) where: Base-Base interactions energy: -332.325 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.141 local terms energy: -122.380192 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -443.817108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.817108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.045342 (E_RNA) where: Base-Base interactions energy: -342.326 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.226 local terms energy: -107.493901 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -414.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.247157 (E_RNA) where: Base-Base interactions energy: -322.850 where: short stacking energy: -124.559 Base-Backbone interact. energy: -1.806 local terms energy: -100.590807 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 10.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -589.635787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.635787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919291 (E_RNA) where: Base-Base interactions energy: -427.675 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.268 local terms energy: -161.975949 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -44.809 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: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -528.088859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.302949 (E_RNA) where: Base-Base interactions energy: -382.608 where: short stacking energy: -153.281 Base-Backbone interact. energy: 0.547 local terms energy: -154.242564 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 8.214 (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: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -572.786731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.183744 (E_RNA) where: Base-Base interactions energy: -422.093 where: short stacking energy: -157.286 Base-Backbone interact. energy: -2.337 local terms energy: -148.753548 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -512.227101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.227101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943447 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -139.814 Base-Backbone interact. energy: -1.024 local terms energy: -140.730898 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -491.005889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.228510 (E_RNA) where: Base-Base interactions energy: -365.172 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.640 local terms energy: -132.416287 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -515.694001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.694001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.314738 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.200 local terms energy: -134.223151 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -517.790228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621750 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.314 local terms energy: -136.782133 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -482.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.870272 (E_RNA) where: Base-Base interactions energy: -352.896 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.522 local terms energy: -135.452994 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -468.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.824572 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.196 local terms energy: -116.547910 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -424.799937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.799937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.793161 (E_RNA) where: Base-Base interactions energy: -311.494 where: short stacking energy: -115.152 Base-Backbone interact. energy: -2.573 local terms energy: -116.726563 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -589.572204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733281 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.165 local terms energy: -160.628640 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628178 (E_RNA) where: Base-Base interactions energy: -382.529 where: short stacking energy: -148.197 Base-Backbone interact. energy: -1.351 local terms energy: -152.747709 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -576.633763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.633763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028929 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -155.541 Base-Backbone interact. energy: 1.481 local terms energy: -160.093523 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -508.519301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.519301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674452 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -142.543 Base-Backbone interact. energy: -1.262 local terms energy: -144.748748 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.329210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.630003 (E_RNA) where: Base-Base interactions energy: -381.813 where: short stacking energy: -142.085 Base-Backbone interact. energy: 0.048 local terms energy: -132.864934 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -478.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.773846 (E_RNA) where: Base-Base interactions energy: -353.930 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.982 local terms energy: -127.861648 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -510.974246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.974246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604299 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.943 local terms energy: -124.401988 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -477.655419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.655419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.345781 (E_RNA) where: Base-Base interactions energy: -350.917 where: short stacking energy: -138.583 Base-Backbone interact. energy: -0.491 local terms energy: -135.938414 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -490.642238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.642238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.704254 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.350 local terms energy: -131.127135 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -425.554340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.554340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.681484 (E_RNA) where: Base-Base interactions energy: -325.686 where: short stacking energy: -123.310 Base-Backbone interact. energy: -1.811 local terms energy: -112.245906 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 13.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -597.827408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.827408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239016 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.126 local terms energy: -169.204756 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -584.807383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.807383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156436 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.565 local terms energy: -152.756002 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -45.327 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -511.911190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.911190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.290310 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -142.667 Base-Backbone interact. energy: 0.810 local terms energy: -146.164327 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -530.792725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.550127 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -147.803 Base-Backbone interact. energy: 0.976 local terms energy: -136.592137 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -514.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987767 (E_RNA) where: Base-Base interactions energy: -372.906 where: short stacking energy: -141.482 Base-Backbone interact. energy: -1.528 local terms energy: -145.553908 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -518.157897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.561063 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.116 local terms energy: -129.620710 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -42.926 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: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -459.841358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.841358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.791528 (E_RNA) where: Base-Base interactions energy: -342.997 where: short stacking energy: -135.680 Base-Backbone interact. energy: -1.412 local terms energy: -124.382614 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 8.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -488.486590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.169598 (E_RNA) where: Base-Base interactions energy: -357.322 where: short stacking energy: -132.135 Base-Backbone interact. energy: 0.165 local terms energy: -135.012641 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -461.524901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.299855 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -131.501 Base-Backbone interact. energy: -0.832 local terms energy: -109.756434 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -396.818139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.078927 (E_RNA) where: Base-Base interactions energy: -307.806 where: short stacking energy: -109.171 Base-Backbone interact. energy: -0.415 local terms energy: -96.939187 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -597.496021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644010 (E_RNA) where: Base-Base interactions energy: -441.393 where: short stacking energy: -166.299 Base-Backbone interact. energy: -1.516 local terms energy: -154.735038 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -588.455010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.634054 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.184 local terms energy: -160.886027 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.327951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.992311 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -140.426 Base-Backbone interact. energy: 0.665 local terms energy: -149.956236 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -507.943279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.943279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.507565 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -141.241 Base-Backbone interact. energy: -1.235 local terms energy: -144.804068 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -542.189742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673263 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -145.044 Base-Backbone interact. energy: -1.081 local terms energy: -136.892477 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -488.294196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.275800 (E_RNA) where: Base-Base interactions energy: -367.461 where: short stacking energy: -141.491 Base-Backbone interact. energy: 2.027 local terms energy: -126.841050 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -489.979811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.979811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.344440 (E_RNA) where: Base-Base interactions energy: -361.427 where: short stacking energy: -144.226 Base-Backbone interact. energy: -1.088 local terms energy: -135.829805 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 8.365 (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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -436.813781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.384399 (E_RNA) where: Base-Base interactions energy: -321.433 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.787 local terms energy: -124.164252 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -447.279937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.279937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310253 (E_RNA) where: Base-Base interactions energy: -340.928 where: short stacking energy: -125.287 Base-Backbone interact. energy: 1.233 local terms energy: -114.880660 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -401.361430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.361430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.669711 (E_RNA) where: Base-Base interactions energy: -305.282 where: short stacking energy: -106.539 Base-Backbone interact. energy: -0.372 local terms energy: -106.202124 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -586.153496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250072 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -161.550 Base-Backbone interact. energy: -1.424 local terms energy: -152.052200 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -539.301791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.301791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930612 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -151.281 Base-Backbone interact. energy: -1.699 local terms energy: -141.376328 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -571.285265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512182 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.105 local terms energy: -151.234335 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -546.494341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001611 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -150.790 Base-Backbone interact. energy: -0.421 local terms energy: -143.250871 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -45.501 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -496.003932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.003932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144337 (E_RNA) where: Base-Base interactions energy: -355.209 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.835 local terms energy: -145.100537 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -500.082556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.332510 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -132.328 Base-Backbone interact. energy: -0.031 local terms energy: -132.861080 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -463.511484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.511484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447649 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -125.301 Base-Backbone interact. energy: -1.248 local terms energy: -137.289214 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -461.319519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.319519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404048 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -129.052 Base-Backbone interact. energy: -1.498 local terms energy: -121.420155 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -469.737574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138099 (E_RNA) where: Base-Base interactions energy: -353.508 where: short stacking energy: -137.697 Base-Backbone interact. energy: -1.129 local terms energy: -122.501018 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -408.329224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.329224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.183579 (E_RNA) where: Base-Base interactions energy: -314.572 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.730 local terms energy: -104.272887 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 10.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.999855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.999855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041741 (E_RNA) where: Base-Base interactions energy: -431.034 where: short stacking energy: -157.244 Base-Backbone interact. energy: -0.334 local terms energy: -158.673252 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.499 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -555.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.431092 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.717 local terms energy: -149.717491 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -575.780708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269430 (E_RNA) where: Base-Base interactions energy: -420.759 where: short stacking energy: -158.436 Base-Backbone interact. energy: -0.190 local terms energy: -155.320061 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -561.141476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.141476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298863 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.457 local terms energy: -137.788549 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -504.943850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.943850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.566318 (E_RNA) where: Base-Base interactions energy: -364.894 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.102 local terms energy: -140.569860 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -467.309014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.309014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.654126 (E_RNA) where: Base-Base interactions energy: -347.484 where: short stacking energy: -132.079 Base-Backbone interact. energy: -0.450 local terms energy: -125.719870 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -475.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.931000 (E_RNA) where: Base-Base interactions energy: -344.815 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.118 local terms energy: -136.997834 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -478.297789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.297789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.480099 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -136.797 Base-Backbone interact. energy: -1.082 local terms energy: -122.801106 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -481.257571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.257571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.369345 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -132.881 Base-Backbone interact. energy: 0.498 local terms energy: -127.206741 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -415.645493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.645493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.136479 (E_RNA) where: Base-Base interactions energy: -306.709 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.548 local terms energy: -116.536272 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -29.686 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -587.803986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161565 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.542 local terms energy: -152.160935 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -585.441545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737189 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.432 local terms energy: -152.499741 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -534.321538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.172847 (E_RNA) where: Base-Base interactions energy: -394.485 where: short stacking energy: -147.089 Base-Backbone interact. energy: 1.084 local terms energy: -141.771353 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -569.101045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346463 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.414 local terms energy: -150.613880 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -43.762 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: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -507.866485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.866485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071269 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -143.190 Base-Backbone interact. energy: 1.419 local terms energy: -136.383827 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -473.887754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.887754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.301337 (E_RNA) where: Base-Base interactions energy: -350.302 where: short stacking energy: -129.623 Base-Backbone interact. energy: 3.018 local terms energy: -136.017401 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -478.203398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.201432 (E_RNA) where: Base-Base interactions energy: -355.686 where: short stacking energy: -127.312 Base-Backbone interact. energy: -1.667 local terms energy: -126.848585 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -480.001993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.945657 (E_RNA) where: Base-Base interactions energy: -355.991 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.008 local terms energy: -127.946276 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -472.511672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.511672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.397994 (E_RNA) where: Base-Base interactions energy: -344.147 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.491 local terms energy: -141.638432 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -446.592515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.592515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.626248 (E_RNA) where: Base-Base interactions energy: -336.099 where: short stacking energy: -121.145 Base-Backbone interact. energy: -1.419 local terms energy: -119.108514 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -589.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680424 (E_RNA) where: Base-Base interactions energy: -424.303 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.249 local terms energy: -165.128223 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -581.444266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.444266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091370 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -159.484 Base-Backbone interact. energy: -1.100 local terms energy: -158.266040 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -563.382987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.382987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663320 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.106 local terms energy: -144.774723 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -524.336645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.336645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.401928 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -145.995 Base-Backbone interact. energy: -0.263 local terms energy: -144.869756 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -501.487380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.896908 (E_RNA) where: Base-Base interactions energy: -361.798 where: short stacking energy: -140.334 Base-Backbone interact. energy: -0.221 local terms energy: -143.877736 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -478.525924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.525924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.191738 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -140.253 Base-Backbone interact. energy: 0.517 local terms energy: -133.109759 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 9.666 (S_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: 26 Temperature: 1.200000 Total energy: -510.672757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283357 (E_RNA) where: Base-Base interactions energy: -377.631 where: short stacking energy: -145.376 Base-Backbone interact. energy: 5.143 local terms energy: -140.795946 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -490.791589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.791589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.539996 (E_RNA) where: Base-Base interactions energy: -360.975 where: short stacking energy: -128.322 Base-Backbone interact. energy: -0.829 local terms energy: -130.736284 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -39.979 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -447.882028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.882028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.917194 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -123.280 Base-Backbone interact. energy: 1.187 local terms energy: -130.036725 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -433.603343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.603343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.150067 (E_RNA) where: Base-Base interactions energy: -321.888 where: short stacking energy: -124.446 Base-Backbone interact. energy: 0.739 local terms energy: -118.000644 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -590.566794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804110 (E_RNA) where: Base-Base interactions energy: -431.339 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.330 local terms energy: -159.135387 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.391 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -579.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.102726 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.269 local terms energy: -148.593503 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -568.877519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107411 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.297 local terms energy: -156.932317 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -44.547 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -539.268697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267987 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -145.607 Base-Backbone interact. energy: 1.119 local terms energy: -151.742935 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 4.999 (S_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: 27 Temperature: 1.100000 Total energy: -510.854167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806841 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -143.925 Base-Backbone interact. energy: -0.006 local terms energy: -134.971629 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -501.391987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.391987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.831605 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.892 local terms energy: -129.772228 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -475.705493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.705493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638857 (E_RNA) where: Base-Base interactions energy: -352.220 where: short stacking energy: -131.335 Base-Backbone interact. energy: 0.603 local terms energy: -133.022230 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -460.392445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223643 (E_RNA) where: Base-Base interactions energy: -345.804 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.235 local terms energy: -125.184577 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -474.900328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.900328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.280783 (E_RNA) where: Base-Base interactions energy: -351.126 where: short stacking energy: -131.686 Base-Backbone interact. energy: -1.056 local terms energy: -131.098625 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -443.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.988583 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.759 local terms energy: -122.070782 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 10.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -595.705246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923891 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -164.390 Base-Backbone interact. energy: -1.451 local terms energy: -159.338469 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.256 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -585.743712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.743712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.052094 (E_RNA) where: Base-Base interactions energy: -422.844 where: short stacking energy: -159.024 Base-Backbone interact. energy: 0.001 local terms energy: -163.209011 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -563.328947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.328947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761617 (E_RNA) where: Base-Base interactions energy: -419.196 where: short stacking energy: -154.578 Base-Backbone interact. energy: 0.756 local terms energy: -145.321346 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -44.474 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -545.012432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.250004 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -145.729 Base-Backbone interact. energy: 0.550 local terms energy: -153.670222 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -511.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999892 (E_RNA) where: Base-Base interactions energy: -364.233 where: short stacking energy: -134.877 Base-Backbone interact. energy: -0.642 local terms energy: -152.125084 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -505.809800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.551991 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.070 local terms energy: -130.893999 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.420291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.420291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.318177 (E_RNA) where: Base-Base interactions energy: -334.778 where: short stacking energy: -117.699 Base-Backbone interact. energy: 0.461 local terms energy: -115.001175 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -461.985535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.985535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.541287 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -129.215 Base-Backbone interact. energy: -0.724 local terms energy: -128.212192 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. 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: -490.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217184 (E_RNA) where: Base-Base interactions energy: -361.341 where: short stacking energy: -135.067 Base-Backbone interact. energy: -0.381 local terms energy: -131.495655 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -435.630169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.630169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.886514 (E_RNA) where: Base-Base interactions energy: -323.721 where: short stacking energy: -116.672 Base-Backbone interact. energy: 0.162 local terms energy: -118.327076 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.534434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968853 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.262 local terms energy: -160.342014 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -579.592067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651505 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -163.632 Base-Backbone interact. energy: -0.583 local terms energy: -147.545325 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -577.903803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009147 (E_RNA) where: Base-Base interactions energy: -421.818 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.098 local terms energy: -156.092734 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -532.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.400102 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.742 local terms energy: -145.046279 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 4.791 (S_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: 29 Temperature: 1.100000 Total energy: -519.083858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602569 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -147.055 Base-Backbone interact. energy: 0.341 local terms energy: -141.923801 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -506.825404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.625205 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -141.142 Base-Backbone interact. energy: 0.079 local terms energy: -135.816925 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -456.980621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.687138 (E_RNA) where: Base-Base interactions energy: -334.016 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.719 local terms energy: -134.951705 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -483.223780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.134179 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -135.276 Base-Backbone interact. energy: -1.135 local terms energy: -116.567035 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -457.170407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.170407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.369008 (E_RNA) where: Base-Base interactions energy: -350.019 where: short stacking energy: -132.896 Base-Backbone interact. energy: -0.634 local terms energy: -120.716205 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 14.199 (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: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -437.552062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860702 (E_RNA) where: Base-Base interactions energy: -312.263 where: short stacking energy: -120.968 Base-Backbone interact. energy: -2.082 local terms energy: -130.516632 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -586.890204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.890204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333160 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.141 local terms energy: -160.247305 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -590.199725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.489048 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.579 local terms energy: -161.169773 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -536.699721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783219 (E_RNA) where: Base-Base interactions energy: -397.204 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.489 local terms energy: -144.089977 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 5.083 (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: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -582.759706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.759706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029501 (E_RNA) where: Base-Base interactions energy: -423.835 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.046 local terms energy: -159.148191 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -524.860656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.860656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.032544 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -139.009 Base-Backbone interact. energy: 0.759 local terms energy: -150.053025 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -510.642237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.642237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994572 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -137.908 Base-Backbone interact. energy: 1.406 local terms energy: -135.344882 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -506.189592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.189592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.134847 (E_RNA) where: Base-Base interactions energy: -376.720 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.812 local terms energy: -129.602009 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -444.977448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.696852 (E_RNA) where: Base-Base interactions energy: -339.230 where: short stacking energy: -134.249 Base-Backbone interact. energy: 0.154 local terms energy: -116.621355 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 10.719 (S_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: 30 Temperature: 1.300000 Total energy: -442.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.068052 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -118.528 Base-Backbone interact. energy: -2.060 local terms energy: -119.560516 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 8.387 (S_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: 30 Temperature: 1.350000 Total energy: -447.607389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.607389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.328656 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.772 local terms energy: -114.298013 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -588.626224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.626224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820144 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.241 local terms energy: -159.184535 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.049 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: 31 Temperature: 0.950000 Total energy: -582.159230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322760 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.281 local terms energy: -154.172531 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -46.834 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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.936184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.936184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532237 (E_RNA) where: Base-Base interactions energy: -391.096 where: short stacking energy: -143.091 Base-Backbone interact. energy: -1.302 local terms energy: -135.134504 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -593.429406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573810 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.028 local terms energy: -160.588652 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.073598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.073598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.332455 (E_RNA) where: Base-Base interactions energy: -380.444 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.188 local terms energy: -129.700279 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -504.639073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.639073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.023830 (E_RNA) where: Base-Base interactions energy: -378.726 where: short stacking energy: -141.073 Base-Backbone interact. energy: -1.971 local terms energy: -128.326809 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 4.385 (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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -501.225543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.225543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.773761 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -132.860 Base-Backbone interact. energy: -0.549 local terms energy: -134.115039 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -457.123034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.123034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.689120 (E_RNA) where: Base-Base interactions energy: -335.902 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.238 local terms energy: -126.549763 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -453.103234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.103234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914144 (E_RNA) where: Base-Base interactions energy: -331.177 where: short stacking energy: -120.141 Base-Backbone interact. energy: -1.364 local terms energy: -128.373243 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -449.117557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.117557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.458170 (E_RNA) where: Base-Base interactions energy: -331.960 where: short stacking energy: -122.463 Base-Backbone interact. energy: -1.323 local terms energy: -126.175272 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -591.535576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740257 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.466 local terms energy: -163.207644 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -582.458989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.458989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881718 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.253 local terms energy: -156.885752 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.129 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -601.510148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.510148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.754238 (E_RNA) where: Base-Base interactions energy: -445.638 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.001 local terms energy: -156.115731 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -526.309679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.603905 (E_RNA) where: Base-Base interactions energy: -371.217 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.583 local terms energy: -157.803880 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -525.978416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.978416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.821892 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -139.425 Base-Backbone interact. energy: 1.775 local terms energy: -156.189599 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -503.809221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.809221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790521 (E_RNA) where: Base-Base interactions energy: -363.561 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.816 local terms energy: -144.413287 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -515.873395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974331 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -150.416 Base-Backbone interact. energy: 0.269 local terms energy: -118.017947 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -470.325987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.325987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.270060 (E_RNA) where: Base-Base interactions energy: -348.932 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.692 local terms energy: -127.797201 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -459.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294673 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.543 local terms energy: -126.636621 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 10.490 (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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -445.875008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.875008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.705644 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -125.816 Base-Backbone interact. energy: -1.391 local terms energy: -123.773361 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -591.030327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.030327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530683 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.510 local terms energy: -161.522984 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.768 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.140051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.140051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.519206 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -173.290 Base-Backbone interact. energy: 0.136 local terms energy: -159.592201 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -572.893564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083531 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.584 local terms energy: -148.416744 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -548.311891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616434 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -152.532 Base-Backbone interact. energy: 0.298 local terms energy: -141.292986 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.293075 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.924 local terms energy: -132.890091 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -507.085399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.085399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001405 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -144.186 Base-Backbone interact. energy: 0.519 local terms energy: -139.827551 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -514.267331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548027 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.530 local terms energy: -134.081563 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -480.174669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.174669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.175559 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.636 local terms energy: -131.694951 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -461.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247508 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -129.438 Base-Backbone interact. energy: -0.218 local terms energy: -128.279606 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -429.017763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.017763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.520425 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.609 local terms energy: -123.190967 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -605.426472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.426472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.821844 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.293 local terms energy: -165.700956 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -596.959092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.959092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211470 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.435 local terms energy: -156.375648 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -554.154012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275076 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -147.222 Base-Backbone interact. energy: 0.429 local terms energy: -151.621557 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -42.221 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -568.578600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.835468 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.384 local terms energy: -149.422830 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -512.613449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.613449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.131000 (E_RNA) where: Base-Base interactions energy: -385.309 where: short stacking energy: -141.704 Base-Backbone interact. energy: 1.013 local terms energy: -129.834497 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -490.844896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144828 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.104 local terms energy: -132.551787 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -511.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.387851 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.782 local terms energy: -127.702062 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -462.613792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.613792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.117794 (E_RNA) where: Base-Base interactions energy: -346.720 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.916 local terms energy: -126.481705 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 11.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -469.751543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.751543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.927428 (E_RNA) where: Base-Base interactions energy: -343.829 where: short stacking energy: -129.858 Base-Backbone interact. energy: -0.206 local terms energy: -128.892772 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -429.265761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.265761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.141823 (E_RNA) where: Base-Base interactions energy: -323.198 where: short stacking energy: -123.670 Base-Backbone interact. energy: 0.978 local terms energy: -117.921918 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -599.142156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.142156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.276773 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.002 local terms energy: -154.857793 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.918 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -584.147756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440416 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.489 local terms energy: -155.298363 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -558.321946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.806301 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -160.497 Base-Backbone interact. energy: 0.435 local terms energy: -143.269710 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -571.308507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.575644 (E_RNA) where: Base-Base interactions energy: -422.507 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.301 local terms energy: -148.767942 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -44.759 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -522.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.182673 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.415 local terms energy: -130.694881 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -530.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427664 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -137.597 Base-Backbone interact. energy: -0.596 local terms energy: -140.618399 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -486.732175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720828 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -135.742 Base-Backbone interact. energy: 0.377 local terms energy: -124.099020 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -502.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.424846 (E_RNA) where: Base-Base interactions energy: -368.376 where: short stacking energy: -139.697 Base-Backbone interact. energy: -0.099 local terms energy: -139.136005 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -446.246132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.246132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.830837 (E_RNA) where: Base-Base interactions energy: -339.466 where: short stacking energy: -131.283 Base-Backbone interact. energy: 0.376 local terms energy: -117.741038 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 10.585 (S_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: 35 Temperature: 1.350000 Total energy: -435.202360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.202360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.595662 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -114.050 Base-Backbone interact. energy: -1.015 local terms energy: -128.521902 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.907524 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.283 local terms energy: -162.399594 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -595.555301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737858 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.461 local terms energy: -156.569430 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -563.437375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710873 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -150.090 Base-Backbone interact. energy: -0.880 local terms energy: -143.024677 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.380925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415294 (E_RNA) where: Base-Base interactions energy: -414.568 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.687 local terms energy: -153.160799 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -44.000 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: 36 Temperature: 1.100000 Total energy: -536.214321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.524359 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -148.863 Base-Backbone interact. energy: -0.048 local terms energy: -131.367720 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -515.451060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.451060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.383488 (E_RNA) where: Base-Base interactions energy: -379.459 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.629 local terms energy: -139.295616 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 3.932 (S_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: 36 Temperature: 1.200000 Total energy: -492.130722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206782 (E_RNA) where: Base-Base interactions energy: -361.786 where: short stacking energy: -136.489 Base-Backbone interact. energy: 3.555 local terms energy: -137.688552 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -486.694231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.809997 (E_RNA) where: Base-Base interactions energy: -353.754 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.109 local terms energy: -137.946728 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 5.116 (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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -450.976912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.976912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916882 (E_RNA) where: Base-Base interactions energy: -315.877 where: short stacking energy: -114.836 Base-Backbone interact. energy: -1.205 local terms energy: -139.835340 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 5.940 (S_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: -446.373537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.373537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.815156 (E_RNA) where: Base-Base interactions energy: -336.562 where: short stacking energy: -129.188 Base-Backbone interact. energy: -1.328 local terms energy: -122.925038 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 14.442 (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: 37 Temperature: 0.900000 Total energy: -594.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065014 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.423 local terms energy: -157.508291 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -46.916 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: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -564.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.659544 (E_RNA) where: Base-Base interactions energy: -412.320 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.672 local terms energy: -151.667598 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -586.274052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588689 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.004 local terms energy: -145.871736 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.877827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923380 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -155.703 Base-Backbone interact. energy: -1.682 local terms energy: -139.929035 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 6.046 (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: 37 Temperature: 1.100000 Total energy: -545.548586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620377 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -147.884 Base-Backbone interact. energy: -0.397 local terms energy: -132.951257 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -515.475629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.475629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.926673 (E_RNA) where: Base-Base interactions energy: -387.062 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.875 local terms energy: -128.990103 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 1.451 (S_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: 37 Temperature: 1.200000 Total energy: -501.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.975193 (E_RNA) where: Base-Base interactions energy: -366.087 where: short stacking energy: -131.057 Base-Backbone interact. energy: 0.244 local terms energy: -138.132875 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -485.690996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.690996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.302855 (E_RNA) where: Base-Base interactions energy: -362.372 where: short stacking energy: -134.127 Base-Backbone interact. energy: 0.202 local terms energy: -126.132950 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -459.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.244470 (E_RNA) where: Base-Base interactions energy: -345.149 where: short stacking energy: -129.002 Base-Backbone interact. energy: -1.210 local terms energy: -117.885281 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -439.382088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.382088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028264 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.782 local terms energy: -118.241551 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 12.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -598.082086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.082086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.304571 (E_RNA) where: Base-Base interactions energy: -439.110 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.747 local terms energy: -158.448279 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -582.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.097500 (E_RNA) where: Base-Base interactions energy: -428.409 where: short stacking energy: -157.054 Base-Backbone interact. energy: 2.004 local terms energy: -156.692034 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -593.463465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.463465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938596 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -156.284590 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -549.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363832 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.363 local terms energy: -151.783187 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -538.878843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.878843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.582431 (E_RNA) where: Base-Base interactions energy: -397.447 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.437 local terms energy: -141.697949 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.704 (S_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: -553.425417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.425417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597700 (E_RNA) where: Base-Base interactions energy: -415.216 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.443 local terms energy: -137.938689 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -45.556 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -510.466673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.466673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649765 (E_RNA) where: Base-Base interactions energy: -377.690 where: short stacking energy: -139.145 Base-Backbone interact. energy: 0.627 local terms energy: -134.586770 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.183 (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: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -486.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.618607 (E_RNA) where: Base-Base interactions energy: -357.606 where: short stacking energy: -133.946 Base-Backbone interact. energy: 0.713 local terms energy: -131.725376 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -465.210100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.210100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.231487 (E_RNA) where: Base-Base interactions energy: -346.462 where: short stacking energy: -130.740 Base-Backbone interact. energy: -1.428 local terms energy: -125.341769 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 8.021 (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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -438.916692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.916692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.100116 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.597 local terms energy: -123.486010 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -587.429044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.429044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.599213 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.809 local terms energy: -149.784163 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -44.619 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -593.311934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428150 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -168.393 Base-Backbone interact. energy: -0.244 local terms energy: -162.600267 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -568.589631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889898 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.258 local terms energy: -150.821487 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -40.696 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -556.374829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799325 (E_RNA) where: Base-Base interactions energy: -415.817 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.000 local terms energy: -140.981443 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -547.394200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.978761 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.140 local terms energy: -149.070376 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -544.768837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.768837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115261 (E_RNA) where: Base-Base interactions energy: -404.748 where: short stacking energy: -147.766 Base-Backbone interact. energy: -0.161 local terms energy: -140.206647 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -506.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.381301 (E_RNA) where: Base-Base interactions energy: -373.410 where: short stacking energy: -136.660 Base-Backbone interact. energy: 2.747 local terms energy: -139.302986 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -457.574131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767389 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -129.749 Base-Backbone interact. energy: -1.188 local terms energy: -120.110279 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 4.193 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -472.568604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.568604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.309790 (E_RNA) where: Base-Base interactions energy: -347.708 where: short stacking energy: -139.457 Base-Backbone interact. energy: 3.202 local terms energy: -130.804373 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -450.000008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.000008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926270 (E_RNA) where: Base-Base interactions energy: -337.881 where: short stacking energy: -128.570 Base-Backbone interact. energy: 0.680 local terms energy: -123.725336 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -600.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.854520 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -165.944 Base-Backbone interact. energy: -0.004 local terms energy: -160.657048 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -47.661 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -593.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.365227 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.674 local terms energy: -162.273461 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -46.085 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -568.491387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757515 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.476 local terms energy: -149.664270 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -554.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501898 (E_RNA) where: Base-Base interactions energy: -408.414 where: short stacking energy: -149.643 Base-Backbone interact. energy: 0.720 local terms energy: -147.807527 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -540.590768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014130 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -152.394 Base-Backbone interact. energy: 2.335 local terms energy: -138.887146 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -549.710080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.710080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972839 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.514 local terms energy: -139.098565 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -43.177 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -519.372496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.936512 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.013 local terms energy: -126.996035 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -455.438731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.438731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.057943 (E_RNA) where: Base-Base interactions energy: -331.085 where: short stacking energy: -129.177 Base-Backbone interact. energy: -1.450 local terms energy: -132.523270 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -456.758343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.758343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.830601 (E_RNA) where: Base-Base interactions energy: -339.882 where: short stacking energy: -130.926 Base-Backbone interact. energy: 0.813 local terms energy: -121.761524 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 4.072 (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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -441.051724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.051724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.332859 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -115.250 Base-Backbone interact. energy: 3.119 local terms energy: -132.327316 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -603.921891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.049050 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.038 local terms energy: -156.483837 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -580.571228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.786347 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.351 local terms energy: -154.941831 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -569.015483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191303 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.385 local terms energy: -156.673504 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -532.572448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909117 (E_RNA) where: Base-Base interactions energy: -400.075 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.231 local terms energy: -132.602651 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -539.320933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.903974 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -152.087 Base-Backbone interact. energy: 2.331 local terms energy: -137.379559 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -561.394898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489450 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.304 local terms energy: -146.139256 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -45.873 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: 41 Temperature: 1.200000 Total energy: -512.962414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.962414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.620233 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -142.469 Base-Backbone interact. energy: -1.744 local terms energy: -140.281110 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -471.103029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.103029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.285806 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -133.935 Base-Backbone interact. energy: -3.067 local terms energy: -123.478085 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 11.183 (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: 41 Temperature: 1.300000 Total energy: -475.097191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.097191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414422 (E_RNA) where: Base-Base interactions energy: -346.508 where: short stacking energy: -137.706 Base-Backbone interact. energy: 0.022 local terms energy: -131.928533 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -439.471256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.471256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.166710 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.025 local terms energy: -117.483640 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -592.822970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934196 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.014 local terms energy: -160.598971 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.450 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -599.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.358733 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.020 local terms energy: -162.615593 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -580.800376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.907258 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.203 local terms energy: -158.809902 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.447 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: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -551.939433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184351 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -154.714 Base-Backbone interact. energy: 0.095 local terms energy: -142.525405 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -38.890 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -560.172968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433219 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.258 local terms energy: -139.083489 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -44.483 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: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -543.213183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.213183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.314171 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.432 local terms energy: -136.459901 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -510.629864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.629864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.385751 (E_RNA) where: Base-Base interactions energy: -379.238 where: short stacking energy: -135.379 Base-Backbone interact. energy: 0.087 local terms energy: -134.646214 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -472.077611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.077611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.887754 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -135.248 Base-Backbone interact. energy: -2.374 local terms energy: -121.008918 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -475.039926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.039926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.570104 (E_RNA) where: Base-Base interactions energy: -358.994 where: short stacking energy: -129.065 Base-Backbone interact. energy: 4.747 local terms energy: -122.322691 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -428.954867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.954867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.067300 (E_RNA) where: Base-Base interactions energy: -322.329 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.842 local terms energy: -113.896038 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 8.112 (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: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -613.900409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.900409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085968 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.022 local terms energy: -171.847905 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -576.044623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280109 (E_RNA) where: Base-Base interactions energy: -418.741 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.449 local terms energy: -157.089595 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -590.949474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103728 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.439 local terms energy: -157.418777 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -571.674870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.050826 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.644 local terms energy: -150.495116 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.277 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -552.051117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497860 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -147.937 Base-Backbone interact. energy: -1.143 local terms energy: -146.906683 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -543.262785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750432 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.464 local terms energy: -145.667083 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -498.076886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.076886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068575 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.337 local terms energy: -127.588331 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -493.410462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.410462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.835867 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -133.690 Base-Backbone interact. energy: 1.542 local terms energy: -127.635650 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -431.875838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.875838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.176701 (E_RNA) where: Base-Base interactions energy: -315.672 where: short stacking energy: -119.534 Base-Backbone interact. energy: -1.035 local terms energy: -121.470096 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -446.306452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.042778 (E_RNA) where: Base-Base interactions energy: -346.059 where: short stacking energy: -127.261 Base-Backbone interact. energy: -1.240 local terms energy: -107.743641 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. 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: -604.869008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068431 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.003 local terms energy: -164.263577 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -556.685932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.685932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200526 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.890 local terms energy: -142.927742 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -580.754882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052815 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.385 local terms energy: -154.136999 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -583.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435954 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -163.873 Base-Backbone interact. energy: 0.233 local terms energy: -155.611740 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -544.787279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.787279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087212 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.730 local terms energy: -145.025620 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -567.641806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.641806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882270 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.832 local terms energy: -147.142205 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -495.460604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.460604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.665869 (E_RNA) where: Base-Base interactions energy: -371.017 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.384 local terms energy: -125.264590 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -509.476599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.118764 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -141.937 Base-Backbone interact. energy: 1.010 local terms energy: -147.316517 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 9.642 (S_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: -427.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.399932 (E_RNA) where: Base-Base interactions energy: -309.983 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.477 local terms energy: -125.940296 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 8.976 (S_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: 44 Temperature: 1.350000 Total energy: -422.729549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.729549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.647988 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -126.247 Base-Backbone interact. energy: -0.878 local terms energy: -110.181465 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. 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: -599.878021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245709 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.002 local terms energy: -155.146965 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.497 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -582.176719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305022 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.239 local terms energy: -156.254485 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -46.539 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -545.330687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597898 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -146.465 Base-Backbone interact. energy: -0.807 local terms energy: -137.077572 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -584.022071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.022071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.249485 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.039 local terms energy: -157.065172 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -542.692336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.692336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.940343 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -147.787 Base-Backbone interact. energy: 1.428 local terms energy: -136.608707 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -562.555741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983925 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.798 local terms energy: -152.033276 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -503.477261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.477261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.892799 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.269 local terms energy: -112.117078 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -506.902708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978439 (E_RNA) where: Base-Base interactions energy: -388.374 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.759 local terms energy: -122.845487 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -416.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.149565 (E_RNA) where: Base-Base interactions energy: -306.661 where: short stacking energy: -105.011 Base-Backbone interact. energy: -0.399 local terms energy: -119.089394 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -29.145 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: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -411.186382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.995571 (E_RNA) where: Base-Base interactions energy: -307.602 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.702 local terms energy: -117.691223 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 14.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -595.636295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.920686 (E_RNA) where: Base-Base interactions energy: -434.792 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.316 local terms energy: -160.811927 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -44.285 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -597.798289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.931328 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -159.478945 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -598.537932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.121845 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.118 local terms energy: -164.741116 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -565.450199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.612018 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.566 local terms energy: -153.990690 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -570.299557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664160 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.433 local terms energy: -152.119451 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -45.769 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -537.596601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.596601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048840 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -144.559 Base-Backbone interact. energy: 3.234 local terms energy: -140.200441 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.208228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.208228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.349267 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -136.632 Base-Backbone interact. energy: 0.476 local terms energy: -140.868472 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -509.796907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.796907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.097233 (E_RNA) where: Base-Base interactions energy: -385.813 where: short stacking energy: -143.387 Base-Backbone interact. energy: 0.657 local terms energy: -126.941041 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -405.983975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.983975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.946084 (E_RNA) where: Base-Base interactions energy: -293.429 where: short stacking energy: -110.029 Base-Backbone interact. energy: 0.080 local terms energy: -129.597391 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 16.962 (S_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: -421.332671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.332671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.222330 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -111.910 Base-Backbone interact. energy: -2.234 local terms energy: -110.889423 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -591.143310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.455537 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.649 local terms energy: -154.938984 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -601.572199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.618083 (E_RNA) where: Base-Base interactions energy: -435.474 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.004 local terms energy: -166.151279 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -592.031561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.031561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366843 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.262 local terms energy: -150.562798 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -565.628366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844406 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -154.891 Base-Backbone interact. energy: -0.429 local terms energy: -148.974462 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -563.844631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.844631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.082609 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -159.097 Base-Backbone interact. energy: 0.005 local terms energy: -144.267864 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -44.694 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -530.263814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.263814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671855 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -151.569 Base-Backbone interact. energy: 1.456 local terms energy: -134.142031 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -499.780247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.780247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818108 (E_RNA) where: Base-Base interactions energy: -369.363 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.986 local terms energy: -131.469064 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -507.995939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266666 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.689 local terms energy: -128.718912 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 3.271 (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: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -423.493920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.493920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.646903 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -114.136 Base-Backbone interact. energy: 0.505 local terms energy: -130.833628 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -417.108122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.108122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728576 (E_RNA) where: Base-Base interactions energy: -296.341 where: short stacking energy: -111.870 Base-Backbone interact. energy: -2.256 local terms energy: -127.132125 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. 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: -615.175771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353126 (E_RNA) where: Base-Base interactions energy: -444.007 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.000 local terms energy: -171.582167 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -585.042616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248446 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.210 local terms energy: -161.331310 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -601.629577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933357 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.009 local terms energy: -166.946448 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -561.230595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.356125 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.465 local terms energy: -149.697054 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -548.993893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474605 (E_RNA) where: Base-Base interactions energy: -409.578 where: short stacking energy: -152.257 Base-Backbone interact. energy: 2.431 local terms energy: -142.327563 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -548.768475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.768475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.574626 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.683 local terms energy: -135.150255 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -518.661534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.661534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810020 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -131.989 Base-Backbone interact. energy: 5.657 local terms energy: -147.202268 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -511.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271676 (E_RNA) where: Base-Base interactions energy: -380.027 where: short stacking energy: -140.972 Base-Backbone interact. energy: -0.535 local terms energy: -131.710216 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.150 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -432.299474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.299474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.714011 (E_RNA) where: Base-Base interactions energy: -313.767 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.441 local terms energy: -129.505604 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -429.076493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.076493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.109412 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -115.375 Base-Backbone interact. energy: -1.293 local terms energy: -109.602946 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -609.874837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.874837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989154 (E_RNA) where: Base-Base interactions energy: -446.562 where: short stacking energy: -173.761 Base-Backbone interact. energy: -0.135 local terms energy: -163.291256 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -598.022257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.488740 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.484 local terms energy: -160.243839 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -583.854003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.234402 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.212 local terms energy: -159.096572 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -561.315981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.488967 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.179 local terms energy: -137.710212 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.139 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -549.218883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.218883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900108 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -147.821 Base-Backbone interact. energy: 0.017 local terms energy: -149.096553 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -521.662236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.667403 (E_RNA) where: Base-Base interactions energy: -396.390 where: short stacking energy: -149.795 Base-Backbone interact. energy: 5.203 local terms energy: -131.480859 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 1.005 (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: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -548.163167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.416036 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.571 local terms energy: -145.895850 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -516.824717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.296163 (E_RNA) where: Base-Base interactions energy: -376.799 where: short stacking energy: -135.989 Base-Backbone interact. energy: 1.189 local terms energy: -145.686072 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -442.815555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.815555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.922241 (E_RNA) where: Base-Base interactions energy: -328.024 where: short stacking energy: -126.550 Base-Backbone interact. energy: -0.359 local terms energy: -123.538674 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -404.848816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.848816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.441254 (E_RNA) where: Base-Base interactions energy: -299.632 where: short stacking energy: -121.788 Base-Backbone interact. energy: 0.697 local terms energy: -120.506229 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.670035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.670035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747108 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -168.270 Base-Backbone interact. energy: 1.322 local terms energy: -170.897832 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -600.765369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078425 (E_RNA) where: Base-Base interactions energy: -435.688 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.002 local terms energy: -166.587610 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -567.662959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.951398 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.905 local terms energy: -150.040375 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -585.428942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.891297 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.292 local terms energy: -160.754344 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -547.549963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.245489 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -145.577 Base-Backbone interact. energy: 0.436 local terms energy: -152.923026 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -524.914311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.914311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441269 (E_RNA) where: Base-Base interactions energy: -393.416 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.847 local terms energy: -131.178301 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -564.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580658 (E_RNA) where: Base-Base interactions energy: -421.580 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.348 local terms energy: -143.558384 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -511.305092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.305092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669629 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.057 local terms energy: -139.592393 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.365 (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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -422.870872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.870872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.322727 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -118.029 Base-Backbone interact. energy: -1.604 local terms energy: -111.422536 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -441.744315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.744315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.936579 (E_RNA) where: Base-Base interactions energy: -337.798 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.473 local terms energy: -112.665791 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 9.192 (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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -605.182147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.182147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534051 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.001 local terms energy: -161.566781 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -600.761504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.039420 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -170.558 Base-Backbone interact. energy: -0.001 local terms energy: -166.151397 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -574.219529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.376705 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.264 local terms energy: -153.654685 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -561.262987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.446615 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.342 local terms energy: -145.846092 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -41.073 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -548.923673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.129062 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.486 local terms energy: -143.193334 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -550.355732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.355732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881220 (E_RNA) where: Base-Base interactions energy: -416.403 where: short stacking energy: -157.862 Base-Backbone interact. energy: -1.717 local terms energy: -132.760626 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -525.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106737 (E_RNA) where: Base-Base interactions energy: -379.573 where: short stacking energy: -140.305 Base-Backbone interact. energy: -0.160 local terms energy: -146.373361 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -444.686634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.686634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.198740 (E_RNA) where: Base-Base interactions energy: -337.161 where: short stacking energy: -125.461 Base-Backbone interact. energy: 4.989 local terms energy: -116.027390 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -497.342185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.258788 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -140.480 Base-Backbone interact. energy: -0.061 local terms energy: -124.580590 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -430.117856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.117856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253712 (E_RNA) where: Base-Base interactions energy: -327.569 where: short stacking energy: -123.998 Base-Backbone interact. energy: 1.507 local terms energy: -112.191707 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -1.784 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 8.136 (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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -613.091151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.091151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.455640 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -179.337 Base-Backbone interact. energy: -0.001 local terms energy: -169.340171 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -622.178478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.178478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.262895 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.002 local terms energy: -168.852309 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -576.278468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.278468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396266 (E_RNA) where: Base-Base interactions energy: -426.072 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.340 local terms energy: -149.984399 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -567.607221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.112801 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.958 local terms energy: -155.889912 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -559.111478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.111478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673297 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.753 local terms energy: -146.116278 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -533.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689344 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.468 local terms energy: -147.638813 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -511.563856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.563856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868900 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -138.814 Base-Backbone interact. energy: -1.589 local terms energy: -131.607830 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -453.768122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.768122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.602172 (E_RNA) where: Base-Base interactions energy: -330.444 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.991 local terms energy: -127.166595 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 4.834 (S_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: 52 Temperature: 1.300000 Total energy: -468.458278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.458278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.173360 (E_RNA) where: Base-Base interactions energy: -348.318 where: short stacking energy: -124.637 Base-Backbone interact. energy: -2.010 local terms energy: -120.844921 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -503.063528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.063528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.202164 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -145.916 Base-Backbone interact. energy: 7.229 local terms energy: -126.207270 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -602.421231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.421231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497736 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.279 local terms energy: -163.986695 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -603.990175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.990175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184492 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.166 local terms energy: -167.127071 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -573.504191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771974 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.351 local terms energy: -149.004868 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -45.101 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: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -570.832539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.832539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.110628 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.149 local terms energy: -148.829459 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -45.933 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -566.456612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841108 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.836 local terms energy: -154.413939 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -527.390590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.390590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.883790 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -143.141 Base-Backbone interact. energy: 2.840 local terms energy: -137.698023 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -527.895020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.895020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166180 (E_RNA) where: Base-Base interactions energy: -385.267 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.243 local terms energy: -143.656685 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -470.988095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.988095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.903525 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.920 local terms energy: -125.632134 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -456.849776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.849776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.460152 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -131.275 Base-Backbone interact. energy: -0.647 local terms energy: -128.935588 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -481.878914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.878914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.471410 (E_RNA) where: Base-Base interactions energy: -366.525 where: short stacking energy: -135.621 Base-Backbone interact. energy: -0.189 local terms energy: -115.756716 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -611.277926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478656 (E_RNA) where: Base-Base interactions energy: -449.488 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.162 local terms energy: -162.008798 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -600.003980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.003980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.258039 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.009 local terms energy: -163.720766 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -576.549928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.549928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.609783 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.346 local terms energy: -147.653507 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -568.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.388003 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.318 local terms energy: -144.373684 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.881 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: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -560.494388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.795268 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.348 local terms energy: -144.371434 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -530.402782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.077249 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.304 local terms energy: -146.757079 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -523.349188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.349188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405177 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.366 local terms energy: -131.098072 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.056 (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: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -462.951493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.951493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.293186 (E_RNA) where: Base-Base interactions energy: -341.054 where: short stacking energy: -127.456 Base-Backbone interact. energy: -1.717 local terms energy: -124.521646 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 4.342 (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: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -498.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246662 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.596 local terms energy: -130.146342 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -458.421650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.421650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.186052 (E_RNA) where: Base-Base interactions energy: -344.340 where: short stacking energy: -127.542 Base-Backbone interact. energy: 0.822 local terms energy: -124.667414 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -605.935950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339500 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.002 local terms energy: -164.159632 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.743 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: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.718942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.875464 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.728 local terms energy: -149.781327 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.575 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -589.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.531080 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.020 local terms energy: -151.780259 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -572.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.912074 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.413 local terms energy: -146.792868 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -569.003646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.003646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.629565 (E_RNA) where: Base-Base interactions energy: -424.110 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.234 local terms energy: -145.285779 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -532.732184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.732184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531821 (E_RNA) where: Base-Base interactions energy: -385.287 where: short stacking energy: -140.670 Base-Backbone interact. energy: -0.886 local terms energy: -147.358231 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -530.751566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.751566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165301 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -144.737 Base-Backbone interact. energy: 2.027 local terms energy: -136.080794 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -502.500287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757452 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -141.284 Base-Backbone interact. energy: 0.974 local terms energy: -131.262360 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -465.294440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.294440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.410827 (E_RNA) where: Base-Base interactions energy: -348.474 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.927 local terms energy: -123.009986 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 7.116 (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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -456.130908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.130908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.275307 (E_RNA) where: Base-Base interactions energy: -342.241 where: short stacking energy: -129.526 Base-Backbone interact. energy: -0.931 local terms energy: -116.102852 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -600.130670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.550492 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.209 local terms energy: -165.026852 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -591.280838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390822 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -167.026 Base-Backbone interact. energy: 1.017 local terms energy: -156.872266 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.661 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -596.393775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.393775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456728 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.003 local terms energy: -163.739156 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -574.855244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.175237 (E_RNA) where: Base-Base interactions energy: -423.325 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.963 local terms energy: -150.887581 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -44.444 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -561.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.120564 (E_RNA) where: Base-Base interactions energy: -414.030 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.590 local terms energy: -147.500856 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -530.273263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494198 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -149.103 Base-Backbone interact. energy: 6.246 local terms energy: -138.318937 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -524.390498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.390498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.926572 (E_RNA) where: Base-Base interactions energy: -388.650 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.611 local terms energy: -135.664954 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -515.579244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.882498 (E_RNA) where: Base-Base interactions energy: -389.980 where: short stacking energy: -142.614 Base-Backbone interact. energy: -1.320 local terms energy: -124.581995 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -39.168 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -472.288656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.288656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.977269 (E_RNA) where: Base-Base interactions energy: -352.853 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.679 local terms energy: -122.444890 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 3.689 (S_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: 56 Temperature: 1.350000 Total energy: -441.822119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.822119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.659085 (E_RNA) where: Base-Base interactions energy: -324.050 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.919 local terms energy: -124.690093 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783064 (E_RNA) where: Base-Base interactions energy: -430.335 where: short stacking energy: -162.551 Base-Backbone interact. energy: -0.353 local terms energy: -163.094687 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.336 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: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -601.385101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.435915 (E_RNA) where: Base-Base interactions energy: -434.006 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.003 local terms energy: -169.472103 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -601.325111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.325111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778332 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.007 local terms energy: -170.042224 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.693 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -572.993879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160993 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.409 local terms energy: -157.488074 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -553.681206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.681206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018224 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.646 local terms energy: -142.945338 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -45.714 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: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -523.734597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188205 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -142.840 Base-Backbone interact. energy: -0.499 local terms energy: -149.964536 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -521.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.417132 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.035 local terms energy: -134.227478 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -508.544488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.544488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842661 (E_RNA) where: Base-Base interactions energy: -380.456 where: short stacking energy: -134.146 Base-Backbone interact. energy: -0.118 local terms energy: -130.268066 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -477.020843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.020843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.060231 (E_RNA) where: Base-Base interactions energy: -362.669 where: short stacking energy: -138.640 Base-Backbone interact. energy: -1.427 local terms energy: -116.963708 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 4.039 (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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -429.893165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.893165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.265269 (E_RNA) where: Base-Base interactions energy: -332.622 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.646 local terms energy: -106.997877 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 10.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -591.348542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491694 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.271 local terms energy: -162.705094 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -594.186772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.186772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654651 (E_RNA) where: Base-Base interactions energy: -442.382 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.001 local terms energy: -153.578531 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -610.883351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.648006 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -170.453 Base-Backbone interact. energy: -0.002 local terms energy: -173.337942 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -586.412973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.412973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716926 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.212 local terms energy: -156.819410 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -45.763 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: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -549.518805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.415338 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.214 local terms energy: -139.904953 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -526.304699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.304699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.825800 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -147.103 Base-Backbone interact. energy: 0.482 local terms energy: -135.763399 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -514.970387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.970387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771568 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.865 local terms energy: -131.956617 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -505.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.866328 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -137.038 Base-Backbone interact. energy: -0.594 local terms energy: -126.369281 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -427.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.750857 (E_RNA) where: Base-Base interactions energy: -314.598 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.486 local terms energy: -127.667029 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -444.378243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.378243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.673780 (E_RNA) where: Base-Base interactions energy: -335.151 where: short stacking energy: -121.694 Base-Backbone interact. energy: -1.254 local terms energy: -120.268696 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 12.296 (S_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: 59 Temperature: 0.900000 Total energy: -589.830446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.830446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000489 (E_RNA) where: Base-Base interactions energy: -429.707 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.505 local terms energy: -159.787954 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.391 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -601.359847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588520 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.002 local terms energy: -163.820049 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.184 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: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -598.665583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.884531 (E_RNA) where: Base-Base interactions energy: -436.052 where: short stacking energy: -172.693 Base-Backbone interact. energy: -0.280 local terms energy: -162.553187 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.103 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -575.942344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125089 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.257 local terms energy: -150.468168 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -569.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.526939 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -159.571 Base-Backbone interact. energy: 0.582 local terms energy: -150.808763 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -516.686333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.724692 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -146.419 Base-Backbone interact. energy: -1.601 local terms energy: -135.006787 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -514.630880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.630880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608839 (E_RNA) where: Base-Base interactions energy: -391.047 where: short stacking energy: -140.631 Base-Backbone interact. energy: 0.000 local terms energy: -124.562248 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -520.204010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.639809 (E_RNA) where: Base-Base interactions energy: -390.758 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.907 local terms energy: -130.789000 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -38.300 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -422.154594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.154594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.131923 (E_RNA) where: Base-Base interactions energy: -309.958 where: short stacking energy: -113.380 Base-Backbone interact. energy: -1.613 local terms energy: -125.561752 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 14.977 (S_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: -438.734930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.734930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.524150 (E_RNA) where: Base-Base interactions energy: -321.899 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.275 local terms energy: -124.350313 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -602.932145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100678 (E_RNA) where: Base-Base interactions energy: -447.375 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.001 local terms energy: -155.987162 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -580.437366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.437366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.845756 (E_RNA) where: Base-Base interactions energy: -426.803 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.232 local terms energy: -154.150086 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -600.758584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.077988 (E_RNA) where: Base-Base interactions energy: -442.970 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.000 local terms energy: -158.107568 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -575.356365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.356365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.515943 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.014 local terms energy: -148.433631 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -520.841784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.841784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038377 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.676 local terms energy: -137.963981 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -559.438473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.438473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781449 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -155.003 Base-Backbone interact. energy: -0.089 local terms energy: -150.214549 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.898 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -519.215469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.215469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.192858 (E_RNA) where: Base-Base interactions energy: -379.568 where: short stacking energy: -137.810 Base-Backbone interact. energy: -0.374 local terms energy: -142.251305 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -519.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.843299 (E_RNA) where: Base-Base interactions energy: -397.340 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.036 local terms energy: -122.467556 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -457.241800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.241800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.892796 (E_RNA) where: Base-Base interactions energy: -352.855 where: short stacking energy: -130.846 Base-Backbone interact. energy: 0.079 local terms energy: -108.116550 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -385.945806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.945806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.355089 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -107.588 Base-Backbone interact. energy: -0.829 local terms energy: -98.711474 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.605594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.605594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794463 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.011 local terms energy: -166.064023 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -608.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914248 (E_RNA) where: Base-Base interactions energy: -444.671 where: short stacking energy: -175.396 Base-Backbone interact. energy: -0.002 local terms energy: -164.241728 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.178 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -572.617188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.617188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437986 (E_RNA) where: Base-Base interactions energy: -419.881 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.196 local terms energy: -153.360944 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -576.611626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870919 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.061 local terms energy: -153.213163 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.389 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -526.897972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521042 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -142.295 Base-Backbone interact. energy: -0.802 local terms energy: -129.309993 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -543.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.454378 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -152.127 Base-Backbone interact. energy: 0.299 local terms energy: -134.325951 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -37.876 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -554.079175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.079175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440327 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.710 local terms energy: -142.833115 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -48.024 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -519.326652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.256304 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -138.051 Base-Backbone interact. energy: 0.481 local terms energy: -126.697511 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -435.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.710121 (E_RNA) where: Base-Base interactions energy: -321.853 where: short stacking energy: -123.490 Base-Backbone interact. energy: 0.223 local terms energy: -121.212189 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -428.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.370061 (E_RNA) where: Base-Base interactions energy: -322.299 where: short stacking energy: -121.738 Base-Backbone interact. energy: 0.122 local terms energy: -114.193360 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -609.899712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.139888 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.000 local terms energy: -166.258951 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -50.461 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -594.490335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.875267 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -166.709 Base-Backbone interact. energy: 0.089 local terms energy: -157.817315 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.139 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -586.634185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.837578 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.281 local terms energy: -155.511631 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -565.384403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493740 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.037 local terms energy: -152.696334 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -540.238633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.238633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.884450 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.772 local terms energy: -142.817927 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -529.553239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.889193 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -147.528 Base-Backbone interact. energy: 1.568 local terms energy: -138.351847 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -567.936751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.936751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038769 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.006 local terms energy: -141.585288 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -501.322528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.106699 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -141.485 Base-Backbone interact. energy: 1.247 local terms energy: -134.612586 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -38.337 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: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -447.694931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.694931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.638445 (E_RNA) where: Base-Base interactions energy: -331.621 where: short stacking energy: -125.248 Base-Backbone interact. energy: -1.035 local terms energy: -124.982514 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -433.857865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.840653 (E_RNA) where: Base-Base interactions energy: -325.426 where: short stacking energy: -124.295 Base-Backbone interact. energy: 1.366 local terms energy: -116.940572 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -609.706012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928518 (E_RNA) where: Base-Base interactions energy: -451.069 where: short stacking energy: -175.902 Base-Backbone interact. energy: -0.000 local terms energy: -160.437488 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -600.425335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.425335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.140749 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.125 local terms energy: -163.978198 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -596.498184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.498184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726439 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.007 local terms energy: -153.582172 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.441 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -553.864028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.864028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.553812 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -153.840 Base-Backbone interact. energy: 1.938 local terms energy: -150.100119 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -576.865311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890831 (E_RNA) where: Base-Base interactions energy: -419.886 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.713 local terms energy: -157.194749 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -577.694623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.773565 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -166.417 Base-Backbone interact. energy: -0.057 local terms energy: -142.310746 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.360377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.360377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.270687 (E_RNA) where: Base-Base interactions energy: -386.381 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.612 local terms energy: -130.501442 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -471.873101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.873101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638519 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -129.519 Base-Backbone interact. energy: -0.444 local terms energy: -124.569211 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -496.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.562309 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.816 local terms energy: -136.122742 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 4.411 (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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -429.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.486152 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.911 local terms energy: -127.472952 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -609.679306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052029 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -162.496080 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -599.101734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.101734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442501 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.572 local terms energy: -156.515900 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -591.648078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886718 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.016 local terms energy: -161.990450 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -538.177490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.177490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427081 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.276 local terms energy: -127.878289 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -36.937 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: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -565.685690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197762 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.349 local terms energy: -150.113171 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -567.475708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738097 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.004 local terms energy: -144.963895 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -528.105241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645182 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.062 local terms energy: -145.707899 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -473.285629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.285629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.975603 (E_RNA) where: Base-Base interactions energy: -356.516 where: short stacking energy: -131.276 Base-Backbone interact. energy: -1.067 local terms energy: -121.392832 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -442.071473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.071473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.591900 (E_RNA) where: Base-Base interactions energy: -334.215 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.064 local terms energy: -114.313087 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -464.269750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.758095 (E_RNA) where: Base-Base interactions energy: -359.514 where: short stacking energy: -127.691 Base-Backbone interact. energy: -0.471 local terms energy: -106.773161 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -614.219695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.219695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432411 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.239 local terms energy: -164.234252 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -605.941553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.039541 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.168 local terms energy: -168.330503 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -49.585 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -594.394901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.394901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606183 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.009 local terms energy: -158.576788 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -574.353764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.353764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.648390 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.199 local terms energy: -146.632081 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -532.338774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.338774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774986 (E_RNA) where: Base-Base interactions energy: -397.812 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.319 local terms energy: -134.644397 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -40.922 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -572.722486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.946273 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.008 local terms energy: -143.537832 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -517.853927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.279928 (E_RNA) where: Base-Base interactions energy: -382.126 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.313 local terms energy: -135.841189 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -39.185 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -500.726180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999065 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -135.158 Base-Backbone interact. energy: -1.230 local terms energy: -125.547831 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -450.539389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.539389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.653934 (E_RNA) where: Base-Base interactions energy: -333.586 where: short stacking energy: -126.626 Base-Backbone interact. energy: -0.207 local terms energy: -126.860466 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 10.115 (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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -472.691523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.661759 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -133.227 Base-Backbone interact. energy: 1.487 local terms energy: -116.476805 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -608.946816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.083682 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.159 local terms energy: -164.718018 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -592.418026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.658187 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.006 local terms energy: -152.866046 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -589.505814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.697522 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.040 local terms energy: -157.779275 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -581.991452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190128 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.043 local terms energy: -152.123234 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.492 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: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -542.020906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.020906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.598010 (E_RNA) where: Base-Base interactions energy: -398.165 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.369 local terms energy: -145.802758 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -574.694057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945751 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.020 local terms energy: -150.476700 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -498.291557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.291557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.672043 (E_RNA) where: Base-Base interactions energy: -365.777 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.050 local terms energy: -137.845219 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -480.517701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.517701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.643063 (E_RNA) where: Base-Base interactions energy: -356.768 where: short stacking energy: -129.489 Base-Backbone interact. energy: -1.031 local terms energy: -130.844085 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 8.125 (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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -476.539563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.539563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.460819 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -139.952 Base-Backbone interact. energy: -1.038 local terms energy: -128.608241 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -467.087845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.087845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979154 (E_RNA) where: Base-Base interactions energy: -354.265 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.177 local terms energy: -118.536541 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -612.777954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190260 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -174.011 Base-Backbone interact. energy: -0.000 local terms energy: -167.222823 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -594.932562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.932562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.244544 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.007 local terms energy: -158.875577 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -588.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317165 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.003 local terms energy: -152.700510 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -596.534693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.534693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936421 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.003 local terms energy: -164.551732 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -547.784809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.784809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434322 (E_RNA) where: Base-Base interactions energy: -398.338 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.282 local terms energy: -149.814302 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -568.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.480935 (E_RNA) where: Base-Base interactions energy: -423.375 where: short stacking energy: -159.528 Base-Backbone interact. energy: -0.002 local terms energy: -145.103910 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.828 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -504.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559663 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -135.338 Base-Backbone interact. energy: 1.921 local terms energy: -126.249869 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -487.832593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.832593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.469017 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -133.414 Base-Backbone interact. energy: -1.344 local terms energy: -128.922225 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -478.256052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954479 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -129.640 Base-Backbone interact. energy: -1.483 local terms energy: -130.234296 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -472.482412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.089073 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -124.646 Base-Backbone interact. energy: 4.352 local terms energy: -127.570294 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -604.665741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.665741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.861164 (E_RNA) where: Base-Base interactions energy: -442.302 where: short stacking energy: -172.667 Base-Backbone interact. energy: -0.005 local terms energy: -162.553443 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -609.633403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.633403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138424 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -179.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.652606 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -592.871554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372821 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.014 local terms energy: -154.310307 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -589.558363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.558363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.009405 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.001 local terms energy: -159.120557 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.866 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.052976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317426 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -148.054118 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -49.258 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -548.124417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909523 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -144.785 Base-Backbone interact. energy: -1.239 local terms energy: -147.630480 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.785 (S_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: 68 Temperature: 1.200000 Total energy: -509.711917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.187051 (E_RNA) where: Base-Base interactions energy: -381.174 where: short stacking energy: -144.008 Base-Backbone interact. energy: 1.618 local terms energy: -138.630465 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 8.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -504.704023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.704023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.461809 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -140.101 Base-Backbone interact. energy: 2.007 local terms energy: -136.567092 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -527.995824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.995824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.058480 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -141.544 Base-Backbone interact. energy: 0.554 local terms energy: -146.112474 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -454.032214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.032214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.809458 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -129.329 Base-Backbone interact. energy: 7.053 local terms energy: -122.772326 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -610.510016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.510016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.544462 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.002 local terms energy: -165.845672 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -49.805 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: 69 Temperature: 0.950000 Total energy: -596.379722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542695 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -174.863 Base-Backbone interact. energy: -0.001 local terms energy: -152.447426 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.231 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: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -609.134719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.153646 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -174.946 Base-Backbone interact. energy: -0.001 local terms energy: -171.293940 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -597.097801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185234 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.005 local terms energy: -158.046772 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -578.789933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059033 (E_RNA) where: Base-Base interactions energy: -428.641 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.008 local terms energy: -150.409478 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -550.648043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.012783 (E_RNA) where: Base-Base interactions energy: -419.152 where: short stacking energy: -155.890 Base-Backbone interact. energy: 2.407 local terms energy: -134.268378 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -39.464 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -504.127938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.127938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.922010 (E_RNA) where: Base-Base interactions energy: -367.196 where: short stacking energy: -137.702 Base-Backbone interact. energy: 1.936 local terms energy: -141.662082 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -499.591682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.577029 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -136.352 Base-Backbone interact. energy: 1.625 local terms energy: -140.483090 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -505.286493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.286493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.643123 (E_RNA) where: Base-Base interactions energy: -374.011 where: short stacking energy: -138.336 Base-Backbone interact. energy: 2.007 local terms energy: -137.639115 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -459.770860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.770860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.691448 (E_RNA) where: Base-Base interactions energy: -335.287 where: short stacking energy: -124.988 Base-Backbone interact. energy: -0.061 local terms energy: -132.343978 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -616.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568158 (E_RNA) where: Base-Base interactions energy: -457.557 where: short stacking energy: -176.938 Base-Backbone interact. energy: -0.002 local terms energy: -159.008565 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -603.201591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.201591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.359737 (E_RNA) where: Base-Base interactions energy: -444.352 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.017 local terms energy: -158.990783 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.632 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -600.305601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.305601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.417471 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.006 local terms energy: -158.443355 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.603 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.800063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.800063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966047 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -172.828 Base-Backbone interact. energy: -0.002 local terms energy: -142.092067 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -46.677 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: 70 Temperature: 1.100000 Total energy: -570.637308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.684231 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.287 local terms energy: -143.978706 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -533.702554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.702554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928625 (E_RNA) where: Base-Base interactions energy: -397.738 where: short stacking energy: -150.326 Base-Backbone interact. energy: -1.397 local terms energy: -134.793523 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -514.713398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.713398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258943 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -145.928 Base-Backbone interact. energy: -0.628 local terms energy: -128.408125 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -482.859191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.859191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.168586 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -139.906 Base-Backbone interact. energy: 0.945 local terms energy: -127.862147 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -504.308032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.308032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.609334 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -140.338 Base-Backbone interact. energy: 0.021 local terms energy: -126.960358 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -443.911158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.240561 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -131.390 Base-Backbone interact. energy: 2.237 local terms energy: -112.676253 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.396363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628399 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.332 local terms energy: -170.071881 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.445437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839864 (E_RNA) where: Base-Base interactions energy: -444.352 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.002 local terms energy: -162.486274 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.551 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -591.427637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.427637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.706649 (E_RNA) where: Base-Base interactions energy: -437.275 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.007 local terms energy: -154.424288 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.502362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.502362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.692665 (E_RNA) where: Base-Base interactions energy: -433.191 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.001 local terms energy: -151.500550 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -568.023188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300362 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.002 local terms energy: -147.867418 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -541.291702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672327 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -151.190 Base-Backbone interact. energy: 5.575 local terms energy: -145.088912 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -512.773680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.773680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288592 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -139.020 Base-Backbone interact. energy: 5.060 local terms energy: -129.281177 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -502.322719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.322719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.933736 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -135.000 Base-Backbone interact. energy: 0.022 local terms energy: -137.040754 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.611 (S_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: 71 Temperature: 1.300000 Total energy: -491.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475165 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -134.211 Base-Backbone interact. energy: -2.031 local terms energy: -137.981343 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 3.105 (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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -455.981736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.981736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911023 (E_RNA) where: Base-Base interactions energy: -353.667 where: short stacking energy: -132.370 Base-Backbone interact. energy: -1.839 local terms energy: -106.404291 where: bonds (distance) C4'-P energy: -10.027 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -612.830918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.830918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.018727 (E_RNA) where: Base-Base interactions energy: -446.867 where: short stacking energy: -178.575 Base-Backbone interact. energy: -0.413 local terms energy: -165.738950 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -609.954986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.954986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236628 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.578 local terms energy: -170.592657 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -588.906166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327432 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.795773 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -588.146702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362902 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.005 local terms energy: -152.527332 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -542.452731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338235 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -144.174 Base-Backbone interact. energy: 4.332 local terms energy: -150.454278 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -573.779578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.779578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.239010 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.000 local terms energy: -154.668258 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -512.310714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225344 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.400 local terms energy: -137.204257 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -513.697521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.610976 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -137.282 Base-Backbone interact. energy: -1.273 local terms energy: -130.019158 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -474.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.529831 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.459 local terms energy: -119.519630 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 8.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -433.862380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.862380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.995684 (E_RNA) where: Base-Base interactions energy: -313.363 where: short stacking energy: -114.516 Base-Backbone interact. energy: -0.993 local terms energy: -131.639858 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 12.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -609.796433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.796433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041206 (E_RNA) where: Base-Base interactions energy: -442.580 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.163 local terms energy: -167.297360 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -52.771 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.605438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.605438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975184 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.239 local terms energy: -161.235008 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -596.181418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.343736 (E_RNA) where: Base-Base interactions energy: -437.723 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.179195 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -547.531976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.531976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.034466 (E_RNA) where: Base-Base interactions energy: -407.413 where: short stacking energy: -150.964 Base-Backbone interact. energy: 1.306 local terms energy: -141.926962 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -587.625340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891795 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.073 local terms energy: -158.059523 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.184 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -566.771294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.023776 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.004 local terms energy: -138.225786 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -511.862338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.862338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.401135 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -142.816 Base-Backbone interact. energy: 0.785 local terms energy: -132.191472 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.738430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.769539 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -139.234 Base-Backbone interact. energy: 1.931 local terms energy: -142.267160 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -500.497258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.497258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.982957 (E_RNA) where: Base-Base interactions energy: -372.471 where: short stacking energy: -130.722 Base-Backbone interact. energy: -0.864 local terms energy: -130.647439 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -426.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.864597 (E_RNA) where: Base-Base interactions energy: -323.011 where: short stacking energy: -121.045 Base-Backbone interact. energy: 0.994 local terms energy: -112.847997 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.188035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.188035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403396 (E_RNA) where: Base-Base interactions energy: -442.358 where: short stacking energy: -173.934 Base-Backbone interact. energy: -0.002 local terms energy: -163.042956 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -602.922214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408645 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.575 local terms energy: -161.468747 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -561.044783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.044783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513753 (E_RNA) where: Base-Base interactions energy: -398.312 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.125 local terms energy: -163.076764 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -40.546 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: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -599.118846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.118846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290658 (E_RNA) where: Base-Base interactions energy: -443.351 where: short stacking energy: -171.175 Base-Backbone interact. energy: -0.041 local terms energy: -155.898652 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -580.164028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478251 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.281 local terms energy: -142.672031 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.815 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: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -580.349089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819924 (E_RNA) where: Base-Base interactions energy: -425.926 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.000 local terms energy: -154.922941 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -514.435336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907636 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -143.621 Base-Backbone interact. energy: 0.023 local terms energy: -132.996669 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -503.399884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910548 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -143.812 Base-Backbone interact. energy: -1.373 local terms energy: -116.351116 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -499.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.946753 (E_RNA) where: Base-Base interactions energy: -364.605 where: short stacking energy: -142.231 Base-Backbone interact. energy: -0.030 local terms energy: -137.312137 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 2.933 (S_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: 74 Temperature: 1.350000 Total energy: -431.740231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.740231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.966958 (E_RNA) where: Base-Base interactions energy: -332.957 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.817 local terms energy: -106.192916 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -608.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.016221 (E_RNA) where: Base-Base interactions energy: -448.530 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.002 local terms energy: -160.484756 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -606.090160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.090160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.650506 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.674817 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -551.460876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551795 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -154.790 Base-Backbone interact. energy: 0.022 local terms energy: -152.224746 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -587.803265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.116869 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.004 local terms energy: -148.209138 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -583.429872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.725521 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.000 local terms energy: -141.046389 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -574.906772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.324351 (E_RNA) where: Base-Base interactions energy: -433.296 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.001 local terms energy: -142.292170 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -519.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.048617 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -138.059 Base-Backbone interact. energy: 0.324 local terms energy: -142.826128 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 3.067 (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: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -500.214420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028833 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.474 local terms energy: -137.580198 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -497.501974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.686381 (E_RNA) where: Base-Base interactions energy: -370.914 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.541 local terms energy: -128.230984 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -429.629694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.629694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.681979 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.057 local terms energy: -117.601643 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 12.052 (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: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -610.873228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.262158 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.001 local terms energy: -170.200645 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -603.614788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.614788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.970007 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.002 local terms energy: -162.467594 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -592.683048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049167 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.283 local terms energy: -157.580699 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -48.889 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -542.060080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322626 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -150.549 Base-Backbone interact. energy: 0.988 local terms energy: -134.693341 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -41.725 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: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -585.606226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773205 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -148.999496 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.941 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -572.643090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.643090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936860 (E_RNA) where: Base-Base interactions energy: -425.333 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.012 local terms energy: -147.591409 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -50.582 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -513.455032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.455032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722648 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -136.213 Base-Backbone interact. energy: 1.427 local terms energy: -142.198848 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -40.692 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: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -506.804051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.804051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280502 (E_RNA) where: Base-Base interactions energy: -375.170 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.403 local terms energy: -132.513557 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -41.047 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: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -496.050220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.388818 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -138.145 Base-Backbone interact. energy: -0.469 local terms energy: -129.396226 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 4.339 (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: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -419.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.473262 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.582 local terms energy: -122.156478 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 13.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.742481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.893804 (E_RNA) where: Base-Base interactions energy: -443.565 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.041 local terms energy: -167.287304 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -603.523109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602136 (E_RNA) where: Base-Base interactions energy: -440.589 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.495 local terms energy: -162.517441 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.881291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.104067 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -161.729486 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.186 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -598.410621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582970 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.002 local terms energy: -151.038496 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.527 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -538.586608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.586608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.909687 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -141.865 Base-Backbone interact. energy: 1.268 local terms energy: -145.911066 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -38.628 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -579.146382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.146382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373091 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -162.028 Base-Backbone interact. energy: 0.659 local terms energy: -151.028148 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -46.912 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: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.744669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.609099 (E_RNA) where: Base-Base interactions energy: -375.999 where: short stacking energy: -141.935 Base-Backbone interact. energy: -0.681 local terms energy: -135.929394 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -517.704182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.704182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.127662 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.669 local terms energy: -122.179655 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -510.407303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748545 (E_RNA) where: Base-Base interactions energy: -385.888 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.967 local terms energy: -123.893835 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -44.448 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -409.828965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.828965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.215913 (E_RNA) where: Base-Base interactions energy: -303.112 where: short stacking energy: -117.331 Base-Backbone interact. energy: 0.047 local terms energy: -118.151188 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 11.387 (S_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: 78 Temperature: 0.900000 Total energy: -616.909325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.909325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.999942 (E_RNA) where: Base-Base interactions energy: -446.111 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.043 local terms energy: -170.845948 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -52.705 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -597.697911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308481 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.701 local terms energy: -160.207068 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.611 (S_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: 78 Temperature: 1.000000 Total energy: -597.097582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.097582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218955 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -157.921256 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -50.031 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: 78 Temperature: 1.050000 Total energy: -587.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.636367 (E_RNA) where: Base-Base interactions energy: -434.299 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.413 local terms energy: -152.924821 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -48.341 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -582.553525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.553525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.808330 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.001 local terms energy: -148.366772 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.762 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -532.666205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041277 (E_RNA) where: Base-Base interactions energy: -403.868 where: short stacking energy: -148.708 Base-Backbone interact. energy: 0.119 local terms energy: -129.292783 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -524.948385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.948385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.874388 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.843 local terms energy: -138.174927 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -509.718987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891715 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -142.574 Base-Backbone interact. energy: 0.249 local terms energy: -138.173021 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -528.501804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.642511 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -141.553 Base-Backbone interact. energy: -0.801 local terms energy: -140.140667 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -414.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.804063 (E_RNA) where: Base-Base interactions energy: -317.039 where: short stacking energy: -110.912 Base-Backbone interact. energy: -1.578 local terms energy: -111.187080 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 15.784 (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: 79 Temperature: 0.900000 Total energy: -616.714203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.714203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.767269 (E_RNA) where: Base-Base interactions energy: -447.579 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.002 local terms energy: -169.186418 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.430 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -591.885285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158418 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.001 local terms energy: -154.008023 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -595.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217110 (E_RNA) where: Base-Base interactions energy: -441.144 where: short stacking energy: -175.229 Base-Backbone interact. energy: -0.011 local terms energy: -155.061249 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.780943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.780943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230002 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.002 local terms energy: -160.513923 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -594.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053823 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -169.289 Base-Backbone interact. energy: -0.002 local terms energy: -163.285696 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.831 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: 79 Temperature: 1.150000 Total energy: -527.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.759170 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.677 local terms energy: -132.012895 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -537.554325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.554325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015857 (E_RNA) where: Base-Base interactions energy: -394.989 where: short stacking energy: -148.670 Base-Backbone interact. energy: 2.837 local terms energy: -145.863732 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -40.691 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -531.904766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.904766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110370 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.443 local terms energy: -135.328071 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -502.496230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.496230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.049357 (E_RNA) where: Base-Base interactions energy: -384.094 where: short stacking energy: -142.361 Base-Backbone interact. energy: -0.236 local terms energy: -118.719373 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -425.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.997509 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -122.004 Base-Backbone interact. energy: -0.580 local terms energy: -106.472641 where: bonds (distance) C4'-P energy: -8.661 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -606.112859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355093 (E_RNA) where: Base-Base interactions energy: -443.287 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.005 local terms energy: -163.063410 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -591.244669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.244669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.411234 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.002 local terms energy: -158.057560 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -49.593 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: 80 Temperature: 1.000000 Total energy: -598.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577931 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.005 local terms energy: -170.688532 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.054 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -587.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587872 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.010 local terms energy: -159.349263 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -531.142874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.142874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699081 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -147.951 Base-Backbone interact. energy: 0.452 local terms energy: -139.146671 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -578.856517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530818 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.002 local terms energy: -150.558699 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -524.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.109788 (E_RNA) where: Base-Base interactions energy: -395.050 where: short stacking energy: -145.879 Base-Backbone interact. energy: -2.088 local terms energy: -127.971604 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -531.715561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.027238 (E_RNA) where: Base-Base interactions energy: -400.648 where: short stacking energy: -144.973 Base-Backbone interact. energy: -0.405 local terms energy: -130.975173 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -516.235106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.235106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922944 (E_RNA) where: Base-Base interactions energy: -384.401 where: short stacking energy: -137.827 Base-Backbone interact. energy: 4.783 local terms energy: -137.304736 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -433.282549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.282549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.717248 (E_RNA) where: Base-Base interactions energy: -317.248 where: short stacking energy: -119.233 Base-Backbone interact. energy: -1.629 local terms energy: -126.839620 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 12.435 (S_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: 81 Temperature: 0.900000 Total energy: -606.274710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.274710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419502 (E_RNA) where: Base-Base interactions energy: -446.775 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.000 local terms energy: -159.643832 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -609.796807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.796807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853779 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.002 local terms energy: -166.062605 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -590.311652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.311652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417880 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.006 local terms energy: -149.037711 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -49.324 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: 81 Temperature: 1.050000 Total energy: -594.390534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.390534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499171 (E_RNA) where: Base-Base interactions energy: -447.674 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.000 local terms energy: -146.824938 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -550.657144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.657144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877123 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -149.538 Base-Backbone interact. energy: 4.116 local terms energy: -150.099445 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -36.718 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -587.351665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.607776 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.002 local terms energy: -150.638830 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -48.401 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: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -528.734324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.734324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046334 (E_RNA) where: Base-Base interactions energy: -391.415 where: short stacking energy: -139.360 Base-Backbone interact. energy: 0.487 local terms energy: -138.118236 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -523.191787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.191787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.603646 (E_RNA) where: Base-Base interactions energy: -391.091 where: short stacking energy: -142.218 Base-Backbone interact. energy: 0.593 local terms energy: -133.104987 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -531.798039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.798039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.052287 (E_RNA) where: Base-Base interactions energy: -395.540 where: short stacking energy: -141.360 Base-Backbone interact. energy: 0.099 local terms energy: -136.611615 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -432.221363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.221363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963420 (E_RNA) where: Base-Base interactions energy: -324.992 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.985 local terms energy: -114.986598 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. 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: -612.971974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.971974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.325656 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.132 local terms energy: -169.047644 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.369 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -604.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.045968 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.003 local terms energy: -161.153101 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.197 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: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -599.509609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.757327 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.004 local terms energy: -155.673616 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -47.479 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -595.515716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051939 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.001 local terms energy: -160.685884 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -586.857969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978743 (E_RNA) where: Base-Base interactions energy: -435.680 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.003 local terms energy: -151.296144 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -49.449 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -526.891409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.891409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.483817 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.614 local terms energy: -132.700292 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -528.891687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.361647 (E_RNA) where: Base-Base interactions energy: -394.508 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.493 local terms energy: -134.360436 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -519.677740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.677740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139830 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -150.374 Base-Backbone interact. energy: -1.117 local terms energy: -136.181108 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -521.388935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513787 (E_RNA) where: Base-Base interactions energy: -393.444 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.276 local terms energy: -127.793620 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -44.933 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: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -402.826766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.826766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.439704 (E_RNA) where: Base-Base interactions energy: -296.805 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.361 local terms energy: -122.273218 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 16.613 (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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -615.072985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.072985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132050 (E_RNA) where: Base-Base interactions energy: -451.916 where: short stacking energy: -177.397 Base-Backbone interact. energy: -0.001 local terms energy: -163.215589 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.154965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.154965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314954 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.125 local terms energy: -155.655341 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -591.178176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.178176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.617008 (E_RNA) where: Base-Base interactions energy: -431.992 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.123 local terms energy: -159.502425 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -588.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379767 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.001 local terms energy: -152.886343 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -586.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944239 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.588 local terms energy: -155.915581 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -538.663151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948562 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.168 local terms energy: -135.392489 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -40.943 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -521.108516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.108516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021704 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -141.673 Base-Backbone interact. energy: 2.139 local terms energy: -138.012274 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -534.618499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.618499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812694 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.735 local terms energy: -142.891868 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -508.340429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.340429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255289 (E_RNA) where: Base-Base interactions energy: -385.785 where: short stacking energy: -133.385 Base-Backbone interact. energy: -1.019 local terms energy: -122.451092 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.915 (S_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: 83 Temperature: 1.350000 Total energy: -408.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.826990 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.674 local terms energy: -131.003325 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -614.796869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.992451 (E_RNA) where: Base-Base interactions energy: -450.443 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.002 local terms energy: -164.547152 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -604.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348225 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.290 local terms energy: -165.813688 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -593.613375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.613375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752933 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.170 local terms energy: -166.400497 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.124 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: 84 Temperature: 1.050000 Total energy: -588.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.232626 (E_RNA) where: Base-Base interactions energy: -438.029 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.280 local terms energy: -149.923491 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -586.187926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495728 (E_RNA) where: Base-Base interactions energy: -429.744 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.001 local terms energy: -156.751254 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -523.380271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163519 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.003 local terms energy: -132.394346 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.783 (S_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: 84 Temperature: 1.200000 Total energy: -539.134900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.134900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.187961 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.405 local terms energy: -140.329275 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -41.892 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -506.681495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.681495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099357 (E_RNA) where: Base-Base interactions energy: -380.556 where: short stacking energy: -140.849 Base-Backbone interact. energy: -0.221 local terms energy: -127.322211 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -499.301446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.301446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331795 (E_RNA) where: Base-Base interactions energy: -367.210 where: short stacking energy: -130.526 Base-Backbone interact. energy: 4.692 local terms energy: -137.813961 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -447.294290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.294290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.341930 (E_RNA) where: Base-Base interactions energy: -328.495 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.306 local terms energy: -124.540508 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -615.325099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.325099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.559994 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.559 local terms energy: -171.315400 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.745553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889246 (E_RNA) where: Base-Base interactions energy: -437.847 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.001 local terms energy: -166.040827 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -50.931 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -598.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825519 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -173.540 Base-Backbone interact. energy: -0.402 local terms energy: -155.274560 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -584.552767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.767630 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.025 local terms energy: -151.824821 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -581.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237933 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.005 local terms energy: -158.614609 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -544.833616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.016406 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.271 local terms energy: -133.574796 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -516.014292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.014292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670383 (E_RNA) where: Base-Base interactions energy: -398.497 where: short stacking energy: -142.178 Base-Backbone interact. energy: 5.706 local terms energy: -125.880296 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -513.954367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.954367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.105670 (E_RNA) where: Base-Base interactions energy: -378.710 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.461 local terms energy: -135.934001 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -493.592417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.592417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.930788 (E_RNA) where: Base-Base interactions energy: -366.000 where: short stacking energy: -134.790 Base-Backbone interact. energy: 0.018 local terms energy: -130.948313 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -442.546305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.546305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.315635 (E_RNA) where: Base-Base interactions energy: -324.143 where: short stacking energy: -116.056 Base-Backbone interact. energy: 0.810 local terms energy: -130.981712 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -617.672956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.672956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.720337 (E_RNA) where: Base-Base interactions energy: -454.751 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.000 local terms energy: -162.969095 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -608.103312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400121 (E_RNA) where: Base-Base interactions energy: -444.331 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.244 local terms energy: -163.825324 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -593.939881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411966 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.122 local terms energy: -157.988503 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -581.672086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.672086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901309 (E_RNA) where: Base-Base interactions energy: -430.611 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.003 local terms energy: -151.287279 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.133 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -555.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.062046 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.242 local terms energy: -132.016798 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -584.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.417481 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.280 local terms energy: -159.737562 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -521.735809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289446 (E_RNA) where: Base-Base interactions energy: -382.267 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.147 local terms energy: -139.875756 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.171 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -502.804990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.606948 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -145.881 Base-Backbone interact. energy: -0.269 local terms energy: -127.924096 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 5.802 (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: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -501.842503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.842503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.210894 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.218 local terms energy: -108.043045 where: bonds (distance) C4'-P energy: -6.148 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -37.611 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -441.040960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.040960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.516687 (E_RNA) where: Base-Base interactions energy: -330.661 where: short stacking energy: -123.074 Base-Backbone interact. energy: 0.362 local terms energy: -114.217420 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -622.546291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.546291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.605700 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -174.241 Base-Backbone interact. energy: -0.000 local terms energy: -175.062214 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.599 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: 87 Temperature: 0.950000 Total energy: -600.554867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.739047 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.122 local terms energy: -159.375732 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -52.440 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: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -590.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643447 (E_RNA) where: Base-Base interactions energy: -432.100 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.000 local terms energy: -158.543489 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -565.565552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753511 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.821 local terms energy: -128.958754 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.079 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -582.069140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.403590 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.122 local terms energy: -156.078775 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -590.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.910702 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.001 local terms energy: -163.960375 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -523.290486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183175 (E_RNA) where: Base-Base interactions energy: -389.874 where: short stacking energy: -140.921 Base-Backbone interact. energy: 1.671 local terms energy: -135.980307 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -525.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.349073 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -150.559 Base-Backbone interact. energy: -0.792 local terms energy: -133.179483 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -501.960742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.960742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231884 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.689 local terms energy: -134.676162 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 2.271 (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: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -435.992834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.992834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.358758 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -121.525 Base-Backbone interact. energy: -1.249 local terms energy: -121.518200 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -32.744 Dist. restrs. and SS energy: 14.366 (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: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -614.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.525937 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.411 local terms energy: -163.387908 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -604.199609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.336714 (E_RNA) where: Base-Base interactions energy: -440.269 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.001 local terms energy: -164.067276 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.013 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -597.302329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.302329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468127 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.001 local terms energy: -165.962634 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -50.475 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -565.440773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.440773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715626 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.238 local terms energy: -144.983329 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.480 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: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -580.731695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202177 (E_RNA) where: Base-Base interactions energy: -429.492 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.123 local terms energy: -151.587198 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -585.574192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723579 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.000 local terms energy: -150.857223 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -527.140573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.140573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431484 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -147.841 Base-Backbone interact. energy: 6.101 local terms energy: -139.617794 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -514.220376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.220376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653896 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -138.992 Base-Backbone interact. energy: -0.385 local terms energy: -122.140942 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -467.378152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.378152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.666945 (E_RNA) where: Base-Base interactions energy: -344.751 where: short stacking energy: -126.952 Base-Backbone interact. energy: -1.156 local terms energy: -124.759715 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 3.289 (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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -485.601897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.601897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.589508 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -123.079 Base-Backbone interact. energy: 2.748 local terms energy: -137.226074 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -615.373789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.373789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435332 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.124 local terms energy: -177.824088 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -52.035 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -602.905449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220849 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -172.292 Base-Backbone interact. energy: -0.000 local terms energy: -161.445134 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.563 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -593.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045413 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.412 local terms energy: -153.695643 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.839 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: 89 Temperature: 1.050000 Total energy: -583.726266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.726266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869943 (E_RNA) where: Base-Base interactions energy: -441.050 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.239 local terms energy: -142.581288 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -557.610423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803205 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -157.415 Base-Backbone interact. energy: 1.082 local terms energy: -140.543906 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -571.096058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.096058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.258045 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.006 local terms energy: -148.827985 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.994 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -522.631752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.239305 (E_RNA) where: Base-Base interactions energy: -386.764 where: short stacking energy: -143.196 Base-Backbone interact. energy: -1.713 local terms energy: -134.762266 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -38.346 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -458.539333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.539333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.902863 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -126.274 Base-Backbone interact. energy: -1.134 local terms energy: -122.465635 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -488.528136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.528136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703464 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.813 local terms energy: -122.762311 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -475.451072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.451072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.617755 (E_RNA) where: Base-Base interactions energy: -359.919 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.865 local terms energy: -121.833542 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 7.167 (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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.772555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.772555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.238315 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.003 local terms energy: -163.476454 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -607.470235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909365 (E_RNA) where: Base-Base interactions energy: -442.153 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.000 local terms energy: -165.756381 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -593.505641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.505641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.887310 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.000 local terms energy: -157.278222 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -588.241713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467647 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.002 local terms energy: -151.193389 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -589.777848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906313 (E_RNA) where: Base-Base interactions energy: -437.209 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.001 local terms energy: -152.695957 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -559.186410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.186410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509204 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.457 local terms energy: -144.768451 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -523.541869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.128215 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -150.213 Base-Backbone interact. energy: 1.060 local terms energy: -134.418637 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -462.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663049 (E_RNA) where: Base-Base interactions energy: -350.662 where: short stacking energy: -135.804 Base-Backbone interact. energy: 0.699 local terms energy: -127.700693 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 15.047 (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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -492.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336297 (E_RNA) where: Base-Base interactions energy: -372.229 where: short stacking energy: -139.312 Base-Backbone interact. energy: 0.292 local terms energy: -125.399389 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -491.716867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.716867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.599471 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -127.056 Base-Backbone interact. energy: -0.049 local terms energy: -129.501329 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -36.769 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -606.880294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.880294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892673 (E_RNA) where: Base-Base interactions energy: -442.103 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -164.788871 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.672 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -600.927393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323078 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.000 local terms energy: -165.627255 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.952600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067525 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -173.406 Base-Backbone interact. energy: -0.004 local terms energy: -155.196453 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -585.741665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.077120 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.015 local terms energy: -159.133093 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.348 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -584.174561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.174561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.367554 (E_RNA) where: Base-Base interactions energy: -428.698 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.240 local terms energy: -155.430017 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -528.467850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.467850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.892480 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -149.870 Base-Backbone interact. energy: 2.089 local terms energy: -129.062767 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -39.848 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -547.541800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.541800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.065309 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.451 local terms energy: -139.539993 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -44.770 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: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -510.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990037 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -146.068 Base-Backbone interact. energy: 0.535 local terms energy: -122.173501 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -463.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.972633 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.448 local terms energy: -126.150633 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 7.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -494.258224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.258224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.266616 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -138.595 Base-Backbone interact. energy: -0.232 local terms energy: -128.916896 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -613.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.866066 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.413 local terms energy: -162.153157 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -600.147803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319603 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.001 local terms energy: -157.533020 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -50.273 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: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.054422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.194861 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.012 local terms energy: -160.684994 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -49.648 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -606.923625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.923625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.232504 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.002 local terms energy: -155.328724 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.135 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -586.208688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309274 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.004 local terms energy: -155.773982 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.109 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: 92 Temperature: 1.150000 Total energy: -515.966365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367430 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -140.362 Base-Backbone interact. energy: -1.395 local terms energy: -131.833315 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -538.607363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521647 (E_RNA) where: Base-Base interactions energy: -393.720 where: short stacking energy: -145.478 Base-Backbone interact. energy: 1.029 local terms energy: -146.830081 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -547.412539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948677 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.322 local terms energy: -146.705646 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -505.664338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.664338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.783315 (E_RNA) where: Base-Base interactions energy: -370.920 where: short stacking energy: -135.950 Base-Backbone interact. energy: 0.221 local terms energy: -136.083549 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -480.584716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.584716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.964578 (E_RNA) where: Base-Base interactions energy: -366.589 where: short stacking energy: -136.546 Base-Backbone interact. energy: -1.043 local terms energy: -118.331936 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -603.773779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.051499 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -170.587 Base-Backbone interact. energy: -0.001 local terms energy: -164.471621 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.234 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -607.897985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204163 (E_RNA) where: Base-Base interactions energy: -441.425 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -166.778203 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -600.480738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.480738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608405 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.011 local terms energy: -162.170177 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -592.256281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.567175 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.001 local terms energy: -156.055419 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -589.302982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842613 (E_RNA) where: Base-Base interactions energy: -436.321 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.002 local terms energy: -153.622181 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -542.628671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.628671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.869527 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -152.204 Base-Backbone interact. energy: 0.956 local terms energy: -134.310435 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -38.312 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -517.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.457467 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -144.669 Base-Backbone interact. energy: -1.128 local terms energy: -125.384352 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -552.520291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.857202 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -149.881 Base-Backbone interact. energy: -0.257 local terms energy: -148.796904 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -508.439317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.439317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387327 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -137.140 Base-Backbone interact. energy: -1.067 local terms energy: -133.319086 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -448.239220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.239220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.243887 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.102 local terms energy: -101.338704 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -616.762910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.762910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.931947 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.002 local terms energy: -172.122258 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -619.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.713018 (E_RNA) where: Base-Base interactions energy: -450.068 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.003 local terms energy: -169.642459 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -37.605 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -594.332004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686230 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.041 local terms energy: -147.042193 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.004 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -593.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.306486 (E_RNA) where: Base-Base interactions energy: -440.506 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.001 local terms energy: -152.798771 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -548.952251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.409799 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -152.584 Base-Backbone interact. energy: 4.756 local terms energy: -149.979007 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.770 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -581.631443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.631443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.872272 (E_RNA) where: Base-Base interactions energy: -432.852 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.000 local terms energy: -149.114208 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -536.434691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.151950 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.600 local terms energy: -140.959267 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -512.687711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.687711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375836 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -137.097 Base-Backbone interact. energy: 0.997 local terms energy: -126.445271 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -488.580999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.580999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.290075 (E_RNA) where: Base-Base interactions energy: -379.113 where: short stacking energy: -135.205 Base-Backbone interact. energy: 0.986 local terms energy: -111.162631 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -466.059280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.136300 (E_RNA) where: Base-Base interactions energy: -352.631 where: short stacking energy: -136.483 Base-Backbone interact. energy: -1.069 local terms energy: -117.436035 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -613.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.867338 (E_RNA) where: Base-Base interactions energy: -448.609 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.001 local terms energy: -165.257881 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.794464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935122 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.000 local terms energy: -170.786722 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -52.702 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -602.581950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.581950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.025631 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.043 local terms energy: -168.854969 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -546.291008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.291008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681774 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.194 local terms energy: -147.267922 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -585.625193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947882 (E_RNA) where: Base-Base interactions energy: -437.629 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.001 local terms energy: -148.317321 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -582.939753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.939753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.556432 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.075 local terms energy: -142.516847 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -536.670540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.670540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277490 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.281 local terms energy: -137.773470 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -488.918262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.918262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.897702 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -128.105 Base-Backbone interact. energy: 3.559 local terms energy: -132.624128 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -518.498423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.498423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442090 (E_RNA) where: Base-Base interactions energy: -379.267 where: short stacking energy: -137.632 Base-Backbone interact. energy: 2.606 local terms energy: -142.781055 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -463.444952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.444952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.508709 (E_RNA) where: Base-Base interactions energy: -357.011 where: short stacking energy: -131.505 Base-Backbone interact. energy: -1.162 local terms energy: -111.335401 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -615.462733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.462733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.591242 (E_RNA) where: Base-Base interactions energy: -450.605 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.003 local terms energy: -164.982955 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -50.253 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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.403974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.085006 (E_RNA) where: Base-Base interactions energy: -440.113 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.007 local terms energy: -164.965115 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -608.853395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.115467 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -169.632 Base-Backbone interact. energy: -0.000 local terms energy: -166.875799 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -547.682760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116572 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -147.128 Base-Backbone interact. energy: -1.555 local terms energy: -148.755746 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -600.457535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619750 (E_RNA) where: Base-Base interactions energy: -440.385 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -160.233306 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.239 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -589.384177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.632738 (E_RNA) where: Base-Base interactions energy: -435.423 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.000 local terms energy: -154.209551 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -517.897213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.897213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.270380 (E_RNA) where: Base-Base interactions energy: -391.271 where: short stacking energy: -142.562 Base-Backbone interact. energy: 1.709 local terms energy: -128.708498 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -551.358047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.758317 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.374 local terms energy: -145.439823 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.505 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: 96 Temperature: 1.300000 Total energy: -511.278981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.278981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681511 (E_RNA) where: Base-Base interactions energy: -384.143 where: short stacking energy: -137.148 Base-Backbone interact. energy: 3.849 local terms energy: -131.388264 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -39.812 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -461.369039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.059049 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -126.559 Base-Backbone interact. energy: 1.915 local terms energy: -120.153704 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. 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: -611.031790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.094582 (E_RNA) where: Base-Base interactions energy: -446.278 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.000 local terms energy: -164.816254 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -608.564834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.564834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651356 (E_RNA) where: Base-Base interactions energy: -451.966 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.001 local terms energy: -156.684245 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -600.484200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643197 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.000 local terms energy: -158.742358 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.062170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.062170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.117246 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.000 local terms energy: -160.346495 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -523.215142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.134853 (E_RNA) where: Base-Base interactions energy: -386.066 where: short stacking energy: -142.017 Base-Backbone interact. energy: -2.090 local terms energy: -135.978819 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -580.320660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464094 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.001 local terms energy: -159.238361 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -47.773 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: 97 Temperature: 1.200000 Total energy: -513.683418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.082653 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -147.471 Base-Backbone interact. energy: 2.801 local terms energy: -130.184445 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -516.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.005364 (E_RNA) where: Base-Base interactions energy: -388.167 where: short stacking energy: -139.332 Base-Backbone interact. energy: 0.110 local terms energy: -128.947678 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -551.694712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.694712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064692 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.412 local terms energy: -134.947262 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -453.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.800252 (E_RNA) where: Base-Base interactions energy: -335.161 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.189 local terms energy: -125.449935 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 7.241 (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: 98 Temperature: 0.900000 Total energy: -614.023971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.023971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.059135 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.004 local terms energy: -171.723488 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -606.713887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.713887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739658 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.001 local terms energy: -166.291923 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.778213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.839554 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.000 local terms energy: -157.611058 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -49.399 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -590.075712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177380 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.002 local terms energy: -155.771827 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -578.528623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631099 (E_RNA) where: Base-Base interactions energy: -417.958 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.001 local terms energy: -160.672425 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.367 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: 98 Temperature: 1.150000 Total energy: -514.795962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371207 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -138.909 Base-Backbone interact. energy: 0.600 local terms energy: -134.592792 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -531.445065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.735912 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -152.998 Base-Backbone interact. energy: 5.626 local terms energy: -128.041879 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -522.392416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389454 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -145.254 Base-Backbone interact. energy: 0.403 local terms energy: -136.983133 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -41.180 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -461.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.955716 (E_RNA) where: Base-Base interactions energy: -345.819 where: short stacking energy: -126.393 Base-Backbone interact. energy: 0.412 local terms energy: -122.548045 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -523.938268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.938268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295873 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.305 local terms energy: -133.913411 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -619.011764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.223655 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.238 local terms energy: -170.075050 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -602.048169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.269506 (E_RNA) where: Base-Base interactions energy: -448.950 where: short stacking energy: -172.944 Base-Backbone interact. energy: -0.002 local terms energy: -153.318084 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -597.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.220206 (E_RNA) where: Base-Base interactions energy: -436.019 where: short stacking energy: -169.760 Base-Backbone interact. energy: -0.156 local terms energy: -161.546237 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -591.257093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.257093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397031 (E_RNA) where: Base-Base interactions energy: -434.846 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.004 local terms energy: -156.547377 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.524 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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -587.724575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.724575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970265 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.123 local terms energy: -153.660393 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -46.754 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: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -539.287750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.287750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361944 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -151.431 Base-Backbone interact. energy: 8.013 local terms energy: -141.863085 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -41.551 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: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -502.235812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.493889 (E_RNA) where: Base-Base interactions energy: -383.833 where: short stacking energy: -133.925 Base-Backbone interact. energy: 2.378 local terms energy: -122.038508 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 1.258 (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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -503.664611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.664611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398259 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -136.874 Base-Backbone interact. energy: 0.531 local terms energy: -135.679911 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -480.824046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.824046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382747 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.197 local terms energy: -122.620893 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -532.109680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591410 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -142.434 Base-Backbone interact. energy: -0.064 local terms energy: -139.743826 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -618.236895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.236895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.331078 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.001 local terms energy: -170.470909 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -51.799 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.686372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966595 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -158.818369 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.008 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -596.663968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.663968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129272 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.125 local terms energy: -152.352807 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -594.309196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.449358 (E_RNA) where: Base-Base interactions energy: -432.441 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.163 local terms energy: -161.844500 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.839 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -592.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.377532 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.046 local terms energy: -157.257879 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.722251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871960 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -155.085 Base-Backbone interact. energy: 2.608 local terms energy: -143.218084 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -39.955 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: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -508.782208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.782208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392443 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -145.252 Base-Backbone interact. energy: 2.634 local terms energy: -120.208656 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -505.107285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899183 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.563 local terms energy: -125.806998 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -547.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.208669 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.142 local terms energy: -131.199533 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -456.756913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217117 (E_RNA) where: Base-Base interactions energy: -343.028 where: short stacking energy: -117.468 Base-Backbone interact. energy: -1.123 local terms energy: -115.066725 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -611.740670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.740670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.838216 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.141095 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.285 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -589.940578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.940578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017962 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -153.156094 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -597.376288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.376288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687649 (E_RNA) where: Base-Base interactions energy: -437.142 where: short stacking energy: -172.900 Base-Backbone interact. energy: -0.000 local terms energy: -160.545480 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -586.446781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673021 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.001 local terms energy: -157.698358 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -592.908178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103588 (E_RNA) where: Base-Base interactions energy: -444.511 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.001 local terms energy: -148.591718 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -48.512 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -535.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405683 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.575 local terms energy: -133.237422 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -529.190953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.190953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.671313 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -147.646 Base-Backbone interact. energy: 5.328 local terms energy: -138.199579 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -40.519 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: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -554.614587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.614587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.919059 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.051 local terms energy: -141.676503 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -501.718513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.718513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865802 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -143.865 Base-Backbone interact. energy: 1.365 local terms energy: -125.654485 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -462.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761656 (E_RNA) where: Base-Base interactions energy: -345.423 where: short stacking energy: -132.174 Base-Backbone interact. energy: -1.587 local terms energy: -117.751000 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.415583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.500725 (E_RNA) where: Base-Base interactions energy: -438.790 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.003 local terms energy: -169.708386 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.238838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.308807 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.005 local terms energy: -158.095100 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -595.422211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.422211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.842030 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -150.645780 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.093 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.551488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.013661 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.001 local terms energy: -161.044680 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -574.184074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.600284 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.156 local terms energy: -149.768669 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.150 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -548.054962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.392858 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -146.149 Base-Backbone interact. energy: 2.634 local terms energy: -147.929286 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -568.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070479 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.284 local terms energy: -153.241866 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -519.291680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.291680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434945 (E_RNA) where: Base-Base interactions energy: -389.849 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.173 local terms energy: -134.412576 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -493.774211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.774211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401830 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.695 local terms energy: -118.748655 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -466.365795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129520 (E_RNA) where: Base-Base interactions energy: -345.376 where: short stacking energy: -129.396 Base-Backbone interact. energy: -1.819 local terms energy: -122.934693 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.808563 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -174.342 Base-Backbone interact. energy: -0.000 local terms energy: -165.188063 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -608.479069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.479069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.720359 (E_RNA) where: Base-Base interactions energy: -442.480 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.000 local terms energy: -166.239829 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -603.330690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.839880 (E_RNA) where: Base-Base interactions energy: -440.677 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.649 local terms energy: -162.514100 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -596.582456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.757077 (E_RNA) where: Base-Base interactions energy: -440.352 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.869 local terms energy: -155.536424 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.365 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -574.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890862 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -161.969 Base-Backbone interact. energy: -0.005 local terms energy: -147.395582 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -555.113413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.203617 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.303 local terms energy: -139.444361 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.936087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.214853 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -144.234 Base-Backbone interact. energy: 3.019 local terms energy: -133.104522 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -524.734657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.734657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743552 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.899 local terms energy: -138.211351 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -524.700437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.700437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167037 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -141.787 Base-Backbone interact. energy: -1.261 local terms energy: -140.420421 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -460.731865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.853216 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -131.269 Base-Backbone interact. energy: -0.523 local terms energy: -115.868489 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -613.054601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.054601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.195957 (E_RNA) where: Base-Base interactions energy: -448.866 where: short stacking energy: -171.811 Base-Backbone interact. energy: -0.000 local terms energy: -164.329167 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -606.027123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.027123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.366328 (E_RNA) where: Base-Base interactions energy: -442.915 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.006 local terms energy: -163.445799 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -50.474 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: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.729383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017920 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.008 local terms energy: -156.818226 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -593.824439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107746 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.044 local terms energy: -161.937253 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -49.149 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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -581.010814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.298187 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.009 local terms energy: -153.460597 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -50.425 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -584.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811710 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.239 local terms energy: -150.278089 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -518.970591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.970591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209161 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -139.429 Base-Backbone interact. energy: 0.152 local terms energy: -138.805275 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -505.840183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.840183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.641102 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -138.290 Base-Backbone interact. energy: 0.901 local terms energy: -130.715689 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -507.227880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.227880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.816872 (E_RNA) where: Base-Base interactions energy: -379.928 where: short stacking energy: -139.428 Base-Backbone interact. energy: 1.276 local terms energy: -129.164778 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -464.078557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.737830 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -133.511 Base-Backbone interact. energy: -1.011 local terms energy: -111.592940 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -611.567471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670501 (E_RNA) where: Base-Base interactions energy: -443.733 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.001 local terms energy: -167.935842 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -609.876283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.876283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034197 (E_RNA) where: Base-Base interactions energy: -448.668 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.042 local terms energy: -161.323529 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.394 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: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -597.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844317 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.004 local terms energy: -157.115270 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -589.154508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.268107 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.005 local terms energy: -154.812481 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -596.267267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.267267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439328 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.043407 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -577.995738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195720 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.001 local terms energy: -143.499213 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -519.777542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.777542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.251944 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -147.793 Base-Backbone interact. energy: -1.107 local terms energy: -131.738003 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -521.950227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.950227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.354006 (E_RNA) where: Base-Base interactions energy: -391.782 where: short stacking energy: -148.976 Base-Backbone interact. energy: 1.282 local terms energy: -131.853922 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -496.342676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.771560 (E_RNA) where: Base-Base interactions energy: -364.076 where: short stacking energy: -137.717 Base-Backbone interact. energy: -2.643 local terms energy: -132.052212 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -493.316927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.316927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.610323 (E_RNA) where: Base-Base interactions energy: -373.304 where: short stacking energy: -137.237 Base-Backbone interact. energy: -0.781 local terms energy: -122.524742 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -603.582870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636057 (E_RNA) where: Base-Base interactions energy: -439.577 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.004 local terms energy: -164.054789 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -608.436268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.436268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.596149 (E_RNA) where: Base-Base interactions energy: -442.818 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.004 local terms energy: -165.774166 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -594.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.291044 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.044 local terms energy: -161.203972 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.378 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -599.174557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.174557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.373134 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -177.731 Base-Backbone interact. energy: -0.005 local terms energy: -161.824739 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -584.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043423 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.627 local terms energy: -160.929220 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.455 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -568.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780292 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.001 local terms energy: -148.247775 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -524.676685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.676685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.690661 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -141.301 Base-Backbone interact. energy: -1.266 local terms energy: -132.429486 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 1.014 (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: 106 Temperature: 1.250000 Total energy: -513.481359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.481359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405553 (E_RNA) where: Base-Base interactions energy: -396.176 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.961 local terms energy: -119.333850 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -489.316134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.316134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.545570 (E_RNA) where: Base-Base interactions energy: -384.953 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.713 local terms energy: -106.879681 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -494.066053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.006680 (E_RNA) where: Base-Base interactions energy: -375.858 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.061 local terms energy: -119.087826 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.941 (S_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: 107 Temperature: 0.900000 Total energy: -603.078505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356824 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.238 local terms energy: -165.159886 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -49.925 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -606.788289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.788289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.935156 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.001 local terms energy: -168.868987 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -52.006 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -595.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767182 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -162.072326 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -607.555048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.555048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695996 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.646509 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -582.744762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.744762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915657 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -152.263755 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -49.489 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.592789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.743406 (E_RNA) where: Base-Base interactions energy: -425.681 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.001 local terms energy: -151.279951 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -535.762326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.762326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.629239 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.237 local terms energy: -133.369367 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -501.390984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.390984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.192035 (E_RNA) where: Base-Base interactions energy: -386.404 where: short stacking energy: -142.810 Base-Backbone interact. energy: -0.799 local terms energy: -114.988924 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -506.976444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.976444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.730199 (E_RNA) where: Base-Base interactions energy: -375.062 where: short stacking energy: -135.832 Base-Backbone interact. energy: 4.069 local terms energy: -136.803382 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -489.503389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223786 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -135.291 Base-Backbone interact. energy: 2.782 local terms energy: -121.827358 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -609.445541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.944407 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -173.903 Base-Backbone interact. energy: -0.709 local terms energy: -166.805075 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -600.164263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.164263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.286730 (E_RNA) where: Base-Base interactions energy: -442.325 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.041 local terms energy: -157.920037 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.112 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: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -608.129215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.129215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.349021 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.577 local terms energy: -170.107851 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -588.368962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.368962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.481082 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.412 local terms energy: -142.840515 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -588.024399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062157 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.015 local terms energy: -155.142088 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -574.920692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347541 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.001 local terms energy: -147.487258 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -515.358717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.358717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.331709 (E_RNA) where: Base-Base interactions energy: -382.664 where: short stacking energy: -137.475 Base-Backbone interact. energy: 1.798 local terms energy: -135.465287 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -496.119755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838723 (E_RNA) where: Base-Base interactions energy: -369.692 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.903 local terms energy: -130.243479 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 4.719 (S_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: 108 Temperature: 1.300000 Total energy: -516.523896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.523896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.125438 (E_RNA) where: Base-Base interactions energy: -389.782 where: short stacking energy: -148.413 Base-Backbone interact. energy: 4.347 local terms energy: -132.690150 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -505.906240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.337571 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.282 local terms energy: -135.407601 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.104544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.104544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249639 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -171.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.973365 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.421 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -614.042562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.042562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.108541 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.001 local terms energy: -163.180536 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -52.734 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.686678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.038085 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.004 local terms energy: -157.366275 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.111 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.306536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.418953 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.001 local terms energy: -153.766297 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -581.206712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.471105 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.006 local terms energy: -149.684359 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -571.646024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.910214 (E_RNA) where: Base-Base interactions energy: -420.974 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.042 local terms energy: -150.893907 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -519.580251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319415 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -151.460 Base-Backbone interact. energy: 3.506 local terms energy: -128.139017 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -531.055634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360241 (E_RNA) where: Base-Base interactions energy: -394.009 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.753 local terms energy: -136.597758 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -490.252545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.252545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.447137 (E_RNA) where: Base-Base interactions energy: -365.591 where: short stacking energy: -130.284 Base-Backbone interact. energy: -1.169 local terms energy: -128.687297 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -496.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.423964 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -135.189 Base-Backbone interact. energy: 6.686 local terms energy: -128.448668 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.354477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517733 (E_RNA) where: Base-Base interactions energy: -448.919 where: short stacking energy: -177.551 Base-Backbone interact. energy: -0.003 local terms energy: -160.596105 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -603.094969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.094969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140992 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -163.731901 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -602.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478757 (E_RNA) where: Base-Base interactions energy: -440.153 where: short stacking energy: -171.015 Base-Backbone interact. energy: -0.001 local terms energy: -162.325424 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.020 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -577.146280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.827847 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.591 local terms energy: -158.814523 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -586.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858358 (E_RNA) where: Base-Base interactions energy: -435.128 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.013 local terms energy: -151.776063 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -575.898415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133953 (E_RNA) where: Base-Base interactions energy: -418.961 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.002 local terms energy: -157.171046 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.926 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: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -521.839912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.839912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325358 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -141.489 Base-Backbone interact. energy: 0.723 local terms energy: -135.325803 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -520.899034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328983 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -142.580 Base-Backbone interact. energy: 2.054 local terms energy: -141.297965 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -43.445 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -496.112138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.112138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456623 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -137.522 Base-Backbone interact. energy: -1.706 local terms energy: -129.037802 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -491.520358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.569690 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -139.488 Base-Backbone interact. energy: 1.016 local terms energy: -124.639888 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -607.051291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.376383 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.003 local terms energy: -167.727563 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -608.185772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.185772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.523001 (E_RNA) where: Base-Base interactions energy: -442.772 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.002 local terms energy: -165.748890 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -34.553 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -51.721 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: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -604.059051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.059051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537485 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.402 local terms energy: -164.063353 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.679 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -587.680651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.844193 (E_RNA) where: Base-Base interactions energy: -436.502 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.002 local terms energy: -154.223824 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -571.947549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.331927 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.218469 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -574.318358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675299 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.030 local terms energy: -147.101648 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -48.789 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -524.016498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.016498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.111290 (E_RNA) where: Base-Base interactions energy: -408.695 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.495 local terms energy: -114.921207 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -34.188 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: 111 Temperature: 1.250000 Total energy: -516.889401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.889401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780132 (E_RNA) where: Base-Base interactions energy: -380.843 where: short stacking energy: -137.803 Base-Backbone interact. energy: 6.322 local terms energy: -143.259814 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -500.526946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.269863 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -145.537 Base-Backbone interact. energy: 2.320 local terms energy: -118.964549 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -504.482012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.482012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020830 (E_RNA) where: Base-Base interactions energy: -381.034 where: short stacking energy: -142.498 Base-Backbone interact. energy: 1.723 local terms energy: -125.975743 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.985775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.985775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.110297 (E_RNA) where: Base-Base interactions energy: -446.758 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.001 local terms energy: -167.350871 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -598.030039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.078368 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.156 local terms energy: -162.883741 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.577 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: 112 Temperature: 1.000000 Total energy: -597.349022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.349022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627495 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.002 local terms energy: -156.862701 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -591.306919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.306919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713996 (E_RNA) where: Base-Base interactions energy: -434.344 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.368601 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -589.740180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.740180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055346 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.005 local terms energy: -152.668457 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -573.380273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.672393 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -168.159 Base-Backbone interact. energy: 0.993 local terms energy: -150.983817 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -513.481718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.481718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158339 (E_RNA) where: Base-Base interactions energy: -382.239 where: short stacking energy: -147.624 Base-Backbone interact. energy: 0.951 local terms energy: -135.870981 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -506.612394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893195 (E_RNA) where: Base-Base interactions energy: -378.011 where: short stacking energy: -139.015 Base-Backbone interact. energy: 1.733 local terms energy: -131.615565 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -493.475497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.475497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838371 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -138.173 Base-Backbone interact. energy: 1.667 local terms energy: -126.764754 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -487.360223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.360223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546998 (E_RNA) where: Base-Base interactions energy: -354.347 where: short stacking energy: -128.559 Base-Backbone interact. energy: -0.437 local terms energy: -135.762879 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.054780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.054780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.143009 (E_RNA) where: Base-Base interactions energy: -446.613 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.002 local terms energy: -160.528154 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.951084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108824 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -159.600841 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -603.873108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095671 (E_RNA) where: Base-Base interactions energy: -439.523 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.001 local terms energy: -164.571314 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -588.863119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.863119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038263 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -156.912350 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.424 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -575.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.785533 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.122 local terms energy: -141.354843 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -583.314254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.314254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.863240 (E_RNA) where: Base-Base interactions energy: -430.473 where: short stacking energy: -174.383 Base-Backbone interact. energy: -0.001 local terms energy: -153.388474 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -535.813649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300242 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.002 local terms energy: -148.579128 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -528.904848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.074200 (E_RNA) where: Base-Base interactions energy: -391.939 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.172 local terms energy: -136.963499 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -509.602301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618764 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.318 local terms energy: -125.307527 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.016 (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: 113 Temperature: 1.350000 Total energy: -486.494979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.494979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.482817 (E_RNA) where: Base-Base interactions energy: -366.557 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.982 local terms energy: -121.907955 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -614.094972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.094972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.233381 (E_RNA) where: Base-Base interactions energy: -446.024 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.001 local terms energy: -168.209087 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.602 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: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -606.043041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.043041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230435 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.041 local terms energy: -167.734978 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.682 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -597.961484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065469 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.042 local terms energy: -160.475258 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -597.802790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080438 (E_RNA) where: Base-Base interactions energy: -438.526 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.001 local terms energy: -159.733354 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -584.469987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.469987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.570764 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.002 local terms energy: -154.122122 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -46.915 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -576.330762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682602 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.015 local terms energy: -145.927782 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.692 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -538.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.264089 (E_RNA) where: Base-Base interactions energy: -396.949 where: short stacking energy: -147.742 Base-Backbone interact. energy: 2.961 local terms energy: -144.276467 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -512.165913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714959 (E_RNA) where: Base-Base interactions energy: -389.700 where: short stacking energy: -145.606 Base-Backbone interact. energy: 1.741 local terms energy: -124.755718 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -492.079464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.079464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.630051 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -138.556 Base-Backbone interact. energy: -0.746 local terms energy: -115.450182 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 1.551 (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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -497.718546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.718546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336655 (E_RNA) where: Base-Base interactions energy: -369.910 where: short stacking energy: -139.878 Base-Backbone interact. energy: 0.972 local terms energy: -131.397964 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 2.618 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -615.329667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.329667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.513089 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.002 local terms energy: -172.819396 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -605.712285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232739 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -161.528440 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -597.696534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.696534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890624 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.130274 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -587.928044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042091 (E_RNA) where: Base-Base interactions energy: -428.190 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.000 local terms energy: -159.851630 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -584.487029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625777 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -164.720 Base-Backbone interact. energy: -0.006 local terms energy: -152.607975 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -579.258177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.471509 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.226 local terms energy: -146.317759 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.603 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: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -538.182493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.738488 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -153.290 Base-Backbone interact. energy: 3.188 local terms energy: -140.007517 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -535.461227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062186 (E_RNA) where: Base-Base interactions energy: -401.185 where: short stacking energy: -148.085 Base-Backbone interact. energy: 0.655 local terms energy: -135.532242 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.601 (S_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: 115 Temperature: 1.300000 Total energy: -504.991400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.835814 (E_RNA) where: Base-Base interactions energy: -382.812 where: short stacking energy: -147.199 Base-Backbone interact. energy: 3.451 local terms energy: -129.474793 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -497.032075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753003 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.879 local terms energy: -121.111645 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.600087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662938 (E_RNA) where: Base-Base interactions energy: -447.238 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.013 local terms energy: -160.411744 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.153 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: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.359827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.359827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416157 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.001 local terms energy: -162.378267 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -49.159 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -588.673828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.673828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.001605 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.002 local terms energy: -156.356019 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -601.803573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245934 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.001 local terms energy: -158.758510 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -592.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.065031 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.241 local terms energy: -154.325928 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.715 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: 116 Temperature: 1.150000 Total energy: -570.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132486 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.987479 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -523.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.390581 (E_RNA) where: Base-Base interactions energy: -385.021 where: short stacking energy: -141.519 Base-Backbone interact. energy: 0.375 local terms energy: -139.744552 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -515.560339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.585128 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -143.855 Base-Backbone interact. energy: 1.573 local terms energy: -141.545213 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -498.850760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.850760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.970664 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -140.952 Base-Backbone interact. energy: 0.088 local terms energy: -120.010644 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -503.956328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.344515 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -147.817 Base-Backbone interact. energy: 1.344 local terms energy: -133.075376 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -615.724003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.021947 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.290 local terms energy: -177.052698 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984721 (E_RNA) where: Base-Base interactions energy: -439.607 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.001 local terms energy: -160.377271 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.033035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304146 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.002 local terms energy: -153.823160 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -598.113651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426908 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.000 local terms energy: -163.534530 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -592.931831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.931831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.059053 (E_RNA) where: Base-Base interactions energy: -439.558 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.001 local terms energy: -153.499603 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -576.242513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.242513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257299 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.042 local terms energy: -161.256171 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -524.966060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.966060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913276 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -142.442 Base-Backbone interact. energy: -1.154 local terms energy: -139.808737 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -505.317022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.317022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141885 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.360 local terms energy: -127.038329 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -504.946258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.946258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.569258 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.074 local terms energy: -119.140215 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -506.663875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969602 (E_RNA) where: Base-Base interactions energy: -368.298 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.722 local terms energy: -139.145278 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -605.568487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682344 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -164.161723 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.201670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397294 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.000 local terms energy: -163.995912 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -603.742848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.742848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940609 (E_RNA) where: Base-Base interactions energy: -444.270 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -159.670167 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -580.573532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.573532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718923 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.002 local terms energy: -153.397985 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -585.045119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.045119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.390696 (E_RNA) where: Base-Base interactions energy: -420.345 where: short stacking energy: -165.750 Base-Backbone interact. energy: 0.042 local terms energy: -165.088436 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -51.050 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -586.482165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634018 (E_RNA) where: Base-Base interactions energy: -433.534 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.003 local terms energy: -153.096806 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -523.162295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.162295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.930791 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.451 local terms energy: -136.619490 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -530.362215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.368029 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.277 local terms energy: -132.279447 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -506.944932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892481 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -150.178 Base-Backbone interact. energy: 0.520 local terms energy: -118.909170 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 1.948 (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: 118 Temperature: 1.350000 Total energy: -496.805590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.805590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006188 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -133.895 Base-Backbone interact. energy: 0.957 local terms energy: -130.227378 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -605.807891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124100 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.004 local terms energy: -166.904305 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -610.993521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.206210 (E_RNA) where: Base-Base interactions energy: -443.977 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.000 local terms energy: -167.229448 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -598.922012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379489 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.000 local terms energy: -165.440395 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -53.236 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: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -596.819748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.819748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134889 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -176.469 Base-Backbone interact. energy: -0.003 local terms energy: -159.211418 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -578.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.301358 (E_RNA) where: Base-Base interactions energy: -425.419 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.250 local terms energy: -152.632058 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.103 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: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -579.322869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.419342 (E_RNA) where: Base-Base interactions energy: -436.745 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.250 local terms energy: -142.424906 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -533.625293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422177 (E_RNA) where: Base-Base interactions energy: -387.006 where: short stacking energy: -141.744 Base-Backbone interact. energy: -0.488 local terms energy: -146.927389 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -514.292581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831245 (E_RNA) where: Base-Base interactions energy: -381.592 where: short stacking energy: -139.902 Base-Backbone interact. energy: 0.110 local terms energy: -137.928186 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -511.536836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.536836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.126118 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.531 local terms energy: -120.528423 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -506.322586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766910 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.599 local terms energy: -117.708414 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -610.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183086 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -172.906 Base-Backbone interact. energy: -0.129 local terms energy: -162.643783 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.384 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: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -615.117953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.418409 (E_RNA) where: Base-Base interactions energy: -450.604 where: short stacking energy: -175.041 Base-Backbone interact. energy: -0.041 local terms energy: -164.772928 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -598.191612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.191612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576831 (E_RNA) where: Base-Base interactions energy: -437.689 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.003 local terms energy: -161.551978 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -584.981598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297136 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.001 local terms energy: -145.273545 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -586.998739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.998739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249268 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.216 local terms energy: -157.525164 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -569.995406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.995406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.485582 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.002 local terms energy: -147.396164 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -531.844439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298255 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.997 local terms energy: -143.214479 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.685 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -529.747928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294516 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -149.938 Base-Backbone interact. energy: 2.842 local terms energy: -128.112562 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -511.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846641 (E_RNA) where: Base-Base interactions energy: -369.705 where: short stacking energy: -134.297 Base-Backbone interact. energy: 0.345 local terms energy: -143.486482 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 1.136 (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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -484.742729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.742729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644521 (E_RNA) where: Base-Base interactions energy: -367.957 where: short stacking energy: -140.120 Base-Backbone interact. energy: 0.117 local terms energy: -119.178336 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -607.517674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.810506 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.123 local terms energy: -169.193979 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -603.447635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.941696 (E_RNA) where: Base-Base interactions energy: -440.552 where: short stacking energy: -173.445 Base-Backbone interact. energy: -0.006 local terms energy: -163.383127 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.742149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.988978 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.002 local terms energy: -153.877589 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -596.181376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313278 (E_RNA) where: Base-Base interactions energy: -435.366 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.005 local terms energy: -161.234931 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -587.539884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881339 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.001 local terms energy: -151.710819 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -578.568369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.864359 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.216 local terms energy: -142.687469 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -547.270789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.993573 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.436 local terms energy: -139.307201 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -528.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443668 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -143.457 Base-Backbone interact. energy: 1.737 local terms energy: -134.842384 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -513.886668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.886668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.107941 (E_RNA) where: Base-Base interactions energy: -394.505 where: short stacking energy: -146.642 Base-Backbone interact. energy: -1.151 local terms energy: -119.452602 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -472.363590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.363590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.406273 (E_RNA) where: Base-Base interactions energy: -342.940 where: short stacking energy: -125.612 Base-Backbone interact. energy: -0.386 local terms energy: -131.080266 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 2.043 (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: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.112635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.112635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.223126 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.000 local terms energy: -168.754563 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.391480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.467454 (E_RNA) where: Base-Base interactions energy: -450.362 where: short stacking energy: -177.081 Base-Backbone interact. energy: -0.000 local terms energy: -159.104804 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -605.401454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.401454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541798 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.002 local terms energy: -162.771749 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.273 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -591.351401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839351 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -172.261 Base-Backbone interact. energy: 1.026 local terms energy: -156.400338 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -583.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136684 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.239 local terms energy: -158.845049 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.781 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: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -567.600086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.600086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935296 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.786 local terms energy: -146.748909 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.801 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -520.143713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.523634 (E_RNA) where: Base-Base interactions energy: -395.170 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.184 local terms energy: -125.538161 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -533.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.904002 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.797 local terms energy: -123.887313 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -493.388798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.388798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.309015 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -138.568 Base-Backbone interact. energy: -0.298 local terms energy: -143.384997 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -486.337344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.660678 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -140.060 Base-Backbone interact. energy: 1.629 local terms energy: -120.715228 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -619.431975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.431975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.569074 (E_RNA) where: Base-Base interactions energy: -451.269 where: short stacking energy: -176.640 Base-Backbone interact. energy: -0.158 local terms energy: -168.142414 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.401 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -605.865434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094773 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.002 local terms energy: -158.923830 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.135 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: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -596.724071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.186439 (E_RNA) where: Base-Base interactions energy: -429.372 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.011 local terms energy: -168.556014 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -582.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.668345 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -145.009052 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -587.225711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.225711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692869 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.001 local terms energy: -151.296114 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -573.065276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.065276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634613 (E_RNA) where: Base-Base interactions energy: -418.323 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.002 local terms energy: -155.309770 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -523.941834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.941834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.874445 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -143.302 Base-Backbone interact. energy: -0.100 local terms energy: -138.998046 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -540.168733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.754446 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.708 local terms energy: -140.057688 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -476.597739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.597739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.171958 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.357 local terms energy: -116.812061 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -508.592493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213024 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -140.071 Base-Backbone interact. energy: 1.988 local terms energy: -129.005823 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.095068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.095068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183481 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.000 local terms energy: -172.318304 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -602.169381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.169381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423985 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.279 local terms energy: -164.548017 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -597.370870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510384 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.042 local terms energy: -161.110473 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -592.120554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.120554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454673 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.065500 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -581.549643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.146034 (E_RNA) where: Base-Base interactions energy: -420.734 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.495 local terms energy: -160.917091 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -569.181886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.181886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.292391 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.591 local terms energy: -157.140667 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -46.890 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -538.756278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.756278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.234368 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -160.518 Base-Backbone interact. energy: -0.492 local terms energy: -133.919523 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -538.384171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.711045 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -155.258 Base-Backbone interact. energy: -1.206 local terms energy: -132.819391 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -486.557446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.557446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.440035 (E_RNA) where: Base-Base interactions energy: -351.061 where: short stacking energy: -135.476 Base-Backbone interact. energy: 4.019 local terms energy: -144.398064 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -494.611963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039440 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.487 local terms energy: -138.174342 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -613.363014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.363014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.666247 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.289 local terms energy: -164.199602 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -607.867674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.867674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137131 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -175.053 Base-Backbone interact. energy: -0.001 local terms energy: -161.961688 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -593.897762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265000 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -169.423 Base-Backbone interact. energy: -0.001 local terms energy: -156.741365 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -591.383905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.383905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.678198 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.042 local terms energy: -158.608871 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.132906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314555 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.003 local terms energy: -152.000340 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -50.993 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -572.536606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873334 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.006 local terms energy: -150.602069 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.124 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -516.706484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.706484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725240 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.287 local terms energy: -136.584277 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -496.790926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.790926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627826 (E_RNA) where: Base-Base interactions energy: -369.302 where: short stacking energy: -132.303 Base-Backbone interact. energy: -1.124 local terms energy: -127.279801 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -530.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494599 (E_RNA) where: Base-Base interactions energy: -396.308 where: short stacking energy: -150.196 Base-Backbone interact. energy: -0.643 local terms energy: -134.596803 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -493.225115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.225115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.837732 (E_RNA) where: Base-Base interactions energy: -369.696 where: short stacking energy: -135.064 Base-Backbone interact. energy: 0.859 local terms energy: -125.000958 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -43.469 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -620.025043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.025043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.049743 (E_RNA) where: Base-Base interactions energy: -455.337 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.004 local terms energy: -165.153691 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.165902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306489 (E_RNA) where: Base-Base interactions energy: -446.377 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.002 local terms energy: -154.927031 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.709 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -592.428218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975771 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.001 local terms energy: -152.691753 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -601.475693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643178 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.165 local terms energy: -163.286927 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -589.075127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.075127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212777 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.029 local terms energy: -154.123996 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -47.170 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -595.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.370625 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.002 local terms energy: -156.598847 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.809 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -517.157641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113400 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.875 local terms energy: -127.435578 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -508.790222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.790222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.649970 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.544 local terms energy: -135.413999 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -543.341784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.341784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.536713 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.369 local terms energy: -130.287519 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -503.716195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932684 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -139.007 Base-Backbone interact. energy: 2.082 local terms energy: -128.518766 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -604.855525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920370 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.520755 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.259 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -593.213096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.213096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533979 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -164.985787 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -597.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921524 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -167.943 Base-Backbone interact. energy: 0.485 local terms energy: -160.018747 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.952 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -601.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245438 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -165.795685 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -583.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060354 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.001 local terms energy: -151.523941 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -572.896273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212138 (E_RNA) where: Base-Base interactions energy: -425.234 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.001 local terms energy: -147.976984 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -511.300805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.300805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.475119 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -142.583 Base-Backbone interact. energy: -1.225 local terms energy: -131.776012 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -549.082606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.082606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630908 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -161.406 Base-Backbone interact. energy: -1.215 local terms energy: -137.471161 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -513.515503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.515503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465162 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -142.847 Base-Backbone interact. energy: 0.904 local terms energy: -129.467227 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. 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: -481.892998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.892998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.475835 (E_RNA) where: Base-Base interactions energy: -384.811 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.550 local terms energy: -97.115349 where: bonds (distance) C4'-P energy: 0.940 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -609.211353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.211353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.512345 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.603614 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -602.046936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.419262 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.577 local terms energy: -168.324633 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -600.523003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.731692 (E_RNA) where: Base-Base interactions energy: -442.651 where: short stacking energy: -170.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.078895 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.359 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -583.973395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094859 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -156.958555 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -589.286848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746004 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -155.197490 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -573.627946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.627946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.115740 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.577 local terms energy: -142.097818 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -555.641475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.641475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057244 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -158.185 Base-Backbone interact. energy: 0.643 local terms energy: -139.294449 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -511.960716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.960716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.243050 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -138.054 Base-Backbone interact. energy: -2.336 local terms energy: -136.265012 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -494.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.306792 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -133.653 Base-Backbone interact. energy: 1.013 local terms energy: -131.052359 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -505.376322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.376322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137141 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -139.323 Base-Backbone interact. energy: 0.834 local terms energy: -123.769677 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -615.896051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.896051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.159918 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.004 local terms energy: -171.225597 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -49.048 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -605.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757116 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -171.875 Base-Backbone interact. energy: -0.000 local terms energy: -157.159753 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.766 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -604.967052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081015 (E_RNA) where: Base-Base interactions energy: -446.208 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.010 local terms energy: -158.862774 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.569 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -593.448046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.448046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656216 (E_RNA) where: Base-Base interactions energy: -437.876 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.289 local terms energy: -155.491545 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -49.587 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -569.802591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.802591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894791 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -162.945 Base-Backbone interact. energy: -0.278 local terms energy: -153.184669 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -559.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.016049 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.630 local terms energy: -147.493123 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -44.121 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -564.219347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.219347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.782100 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.002 local terms energy: -146.569263 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -505.857962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427583 (E_RNA) where: Base-Base interactions energy: -387.228 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.582 local terms energy: -120.617900 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -507.336154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.336154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.582010 (E_RNA) where: Base-Base interactions energy: -375.155 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.850 local terms energy: -133.576936 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 2.246 (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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -501.483250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.483250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235636 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.033 local terms energy: -130.882208 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.118421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326219 (E_RNA) where: Base-Base interactions energy: -447.259 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.005 local terms energy: -162.062308 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.217 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -599.850066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025880 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.074 local terms energy: -165.541746 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.042662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.042662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192293 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.012 local terms energy: -156.071721 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -591.924584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997790 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.041 local terms energy: -156.663506 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -570.099747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206108 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.002 local terms energy: -138.745521 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -47.561 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -552.610197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.030914 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -156.447 Base-Backbone interact. energy: -0.412 local terms energy: -138.146229 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -559.030443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.630454 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.188 local terms energy: -142.915478 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -512.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.959837 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.601 local terms energy: -122.839931 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -37.965 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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -479.371575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.492120 (E_RNA) where: Base-Base interactions energy: -348.925 where: short stacking energy: -130.181 Base-Backbone interact. energy: 0.040 local terms energy: -133.606857 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -506.434298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.434298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152364 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -133.737 Base-Backbone interact. energy: -1.142 local terms energy: -142.496006 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -603.904039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.904039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977116 (E_RNA) where: Base-Base interactions energy: -451.773 where: short stacking energy: -173.492 Base-Backbone interact. energy: -0.004 local terms energy: -152.199932 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -610.783753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072922 (E_RNA) where: Base-Base interactions energy: -448.654 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.012 local terms energy: -162.406818 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -597.170166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.170166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.269317 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.004 local terms energy: -156.475016 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.363 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: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -583.187528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451819 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.120 local terms energy: -153.267944 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.247 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -590.340980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653651 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.006 local terms energy: -151.701351 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -51.335 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -567.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227879 (E_RNA) where: Base-Base interactions energy: -419.172 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.060 local terms energy: -150.017517 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -540.363341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707305 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.193 local terms energy: -142.428367 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -482.457373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328847 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -140.495 Base-Backbone interact. energy: 0.005 local terms energy: -138.360288 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -499.393093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.393093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062553 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -140.781 Base-Backbone interact. energy: -1.661 local terms energy: -116.915680 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -483.395699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.395699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246458 (E_RNA) where: Base-Base interactions energy: -360.506 where: short stacking energy: -130.851 Base-Backbone interact. energy: -1.514 local terms energy: -122.226102 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.637748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.704948 (E_RNA) where: Base-Base interactions energy: -431.074 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.001 local terms energy: -170.629710 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.837661 (E_RNA) where: Base-Base interactions energy: -448.944 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.005 local terms energy: -160.888489 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.338953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495653 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.284 local terms energy: -155.326800 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -601.837040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.837040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.008178 (E_RNA) where: Base-Base interactions energy: -443.350 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.001 local terms energy: -158.657598 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.813 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -580.383916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.383916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.027400 (E_RNA) where: Base-Base interactions energy: -431.956 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.113 local terms energy: -148.958080 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -579.297388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.674731 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.006 local terms energy: -145.787020 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.547 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: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -478.576682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.576682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907420 (E_RNA) where: Base-Base interactions energy: -352.498 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.221 local terms energy: -134.187873 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -545.374227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.374227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.859860 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.386 local terms energy: -135.545701 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -495.489598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.489598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.850703 (E_RNA) where: Base-Base interactions energy: -373.422 where: short stacking energy: -131.689 Base-Backbone interact. energy: -1.538 local terms energy: -121.890469 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -493.365418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.365418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.606711 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -134.738 Base-Backbone interact. energy: 0.702 local terms energy: -129.461957 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.241 (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: 133 Temperature: 0.900000 Total energy: -601.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.832091 (E_RNA) where: Base-Base interactions energy: -438.353 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.001 local terms energy: -163.478701 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -608.251867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419245 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.694324 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.240288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592895 (E_RNA) where: Base-Base interactions energy: -435.685 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.239 local terms energy: -162.669441 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -599.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573570 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.006 local terms energy: -164.206737 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -586.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.909353 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.022 local terms energy: -154.590377 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -582.470442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.470442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796909 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.214 local terms energy: -151.877766 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -488.116814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342028 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -137.976 Base-Backbone interact. energy: 2.764 local terms energy: -139.139728 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -536.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558558 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -153.983 Base-Backbone interact. energy: -1.178 local terms energy: -129.911860 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -505.856049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.586523 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -143.155 Base-Backbone interact. energy: -0.744 local terms energy: -122.106085 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -513.467327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.467327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.077920 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -144.378 Base-Backbone interact. energy: 0.369 local terms energy: -118.857793 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -615.650555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.715596 (E_RNA) where: Base-Base interactions energy: -445.371 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.001 local terms energy: -170.342838 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.918 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -604.422395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.422395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.670769 (E_RNA) where: Base-Base interactions energy: -454.529 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.002 local terms energy: -150.140327 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -601.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669582 (E_RNA) where: Base-Base interactions energy: -446.401 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.006 local terms energy: -155.263108 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -594.213869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598080 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -170.812 Base-Backbone interact. energy: -0.001 local terms energy: -159.754640 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -589.219564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.266191 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.005 local terms energy: -152.523214 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -580.717503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.717503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914362 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.005 local terms energy: -162.523118 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -553.685428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.876227 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -158.118 Base-Backbone interact. energy: -1.021 local terms energy: -133.179265 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -492.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.289728 (E_RNA) where: Base-Base interactions energy: -363.497 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.243 local terms energy: -130.549644 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -499.342539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.342539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.131068 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -135.430 Base-Backbone interact. energy: -0.671 local terms energy: -126.080474 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -458.810232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.810232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.235929 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.506 local terms energy: -120.201236 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.654792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.654792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979900 (E_RNA) where: Base-Base interactions energy: -446.146 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.013 local terms energy: -160.820920 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -598.361560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524712 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -171.724 Base-Backbone interact. energy: -0.001 local terms energy: -159.601548 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -48.862 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.147114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359125 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.707637 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -49.155 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: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.153692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.153692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809210 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.001 local terms energy: -153.637162 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -592.380744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.676800 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -172.290 Base-Backbone interact. energy: -0.413 local terms energy: -152.180707 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.898 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -583.922842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106997 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.124 local terms energy: -155.750430 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -544.431573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.431573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766611 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.248 local terms energy: -139.240501 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -505.995205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.995205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152539 (E_RNA) where: Base-Base interactions energy: -372.180 where: short stacking energy: -142.506 Base-Backbone interact. energy: -0.732 local terms energy: -141.240648 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 8.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -498.924901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.924901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.135877 (E_RNA) where: Base-Base interactions energy: -369.111 where: short stacking energy: -133.411 Base-Backbone interact. energy: 0.062 local terms energy: -131.086717 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.211 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -479.829693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.829693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.261085 (E_RNA) where: Base-Base interactions energy: -369.664 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.129 local terms energy: -110.726220 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -37.410 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: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -598.672162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.992908 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.004 local terms energy: -164.435232 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -590.956340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532218 (E_RNA) where: Base-Base interactions energy: -434.869 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.012 local terms energy: -158.065764 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -599.738020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.738020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898305 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.001 local terms energy: -160.284225 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -600.005974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.005974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154157 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.002 local terms energy: -164.048151 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -587.457048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.457048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548559 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -151.080967 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -574.923098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.923098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051192 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.157 local terms energy: -149.656766 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -552.228223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.641799 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.713 local terms energy: -142.565440 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -503.480537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.480537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.083704 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -138.222 Base-Backbone interact. energy: 1.098 local terms energy: -129.677116 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -494.367918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.970979 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -131.888 Base-Backbone interact. energy: 0.319 local terms energy: -136.402366 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -472.137659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.137659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.989793 (E_RNA) where: Base-Base interactions energy: -349.435 where: short stacking energy: -133.922 Base-Backbone interact. energy: -0.384 local terms energy: -127.171169 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.730822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.730822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796217 (E_RNA) where: Base-Base interactions energy: -446.142 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.002 local terms energy: -159.652608 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -610.868923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.868923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.102210 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.000 local terms energy: -165.942840 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -579.969447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.969447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518496 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.257 local terms energy: -151.878202 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.414366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.414366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990946 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.338662 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -591.640363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.998464 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.165 local terms energy: -158.855051 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.211053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.211053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321774 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.239 local terms energy: -146.284304 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -556.181812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.181812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838080 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.070 local terms energy: -145.448374 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -498.132261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059749 (E_RNA) where: Base-Base interactions energy: -367.937 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.926 local terms energy: -134.196560 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. 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: -500.154454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.154454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.689240 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -136.968 Base-Backbone interact. energy: -0.382 local terms energy: -132.751371 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -469.941043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.941043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.062551 (E_RNA) where: Base-Base interactions energy: -343.164 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.057 local terms energy: -129.841229 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -613.805037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.805037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916169 (E_RNA) where: Base-Base interactions energy: -442.757 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.001 local terms energy: -171.158115 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.788 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -606.489123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669448 (E_RNA) where: Base-Base interactions energy: -445.390 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.241 local terms energy: -161.038994 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -602.577096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.909000 (E_RNA) where: Base-Base interactions energy: -435.820 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.045 local terms energy: -167.158925 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.548152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.548152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806539 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.020 local terms energy: -133.082021 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -595.250983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.250983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456644 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -172.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.766783 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -577.001606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070145 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.010 local terms energy: -136.953849 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -50.581 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: 138 Temperature: 1.200000 Total energy: -554.036367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.228916 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.060 local terms energy: -138.971001 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -511.359500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.359500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.077236 (E_RNA) where: Base-Base interactions energy: -375.433 where: short stacking energy: -144.145 Base-Backbone interact. energy: 0.203 local terms energy: -140.724931 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -486.030990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.542524 (E_RNA) where: Base-Base interactions energy: -372.286 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.216 local terms energy: -116.472958 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -487.488847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.488847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.393124 (E_RNA) where: Base-Base interactions energy: -361.640 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.472 local terms energy: -126.281405 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -613.680919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.680919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.791346 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.000 local terms energy: -170.402922 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.692047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.692047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995637 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.169 local terms energy: -167.746234 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.479064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.755483 (E_RNA) where: Base-Base interactions energy: -449.739 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.239 local terms energy: -155.777635 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -50.379 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.228066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681184 (E_RNA) where: Base-Base interactions energy: -420.103 where: short stacking energy: -158.118 Base-Backbone interact. energy: -0.044 local terms energy: -157.533920 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -590.971392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.203479 (E_RNA) where: Base-Base interactions energy: -436.873 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -154.329062 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -563.615618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108094 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.475 local terms energy: -139.548470 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -564.980754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247279 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.239 local terms energy: -143.711066 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -46.614 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: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -507.134552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.134552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444431 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -138.301 Base-Backbone interact. energy: 0.424 local terms energy: -126.200410 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 5.310 (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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -511.654233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766288 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -131.942 Base-Backbone interact. energy: 0.786 local terms energy: -149.512964 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -496.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.875020 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -150.962 Base-Backbone interact. energy: 3.576 local terms energy: -121.097302 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -9.308 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -38.921 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: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -608.577873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691535 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -165.113 Base-Backbone interact. energy: -0.001 local terms energy: -169.035330 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -612.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838931 (E_RNA) where: Base-Base interactions energy: -445.463 where: short stacking energy: -174.719 Base-Backbone interact. energy: -0.000 local terms energy: -167.375203 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.103070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.317465 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.080 local terms energy: -153.048746 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -588.169689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.169689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523671 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.002 local terms energy: -157.535162 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -598.026205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.026205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048455 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.280 local terms energy: -162.253186 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -568.377277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.377277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572728 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.045 local terms energy: -142.645823 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -578.194694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299340 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.006 local terms energy: -137.517560 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -517.581840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.353034 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -140.241 Base-Backbone interact. energy: -1.401 local terms energy: -131.321071 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -494.717360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.717360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.397067 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -143.685 Base-Backbone interact. energy: -0.524 local terms energy: -126.235556 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -482.417698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.423393 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -136.249 Base-Backbone interact. energy: 0.051 local terms energy: -125.169462 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.426477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.507254 (E_RNA) where: Base-Base interactions energy: -445.716 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.002 local terms energy: -165.789922 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.613 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -614.550139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.550139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724510 (E_RNA) where: Base-Base interactions energy: -451.612 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.111477 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -594.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511317 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.003 local terms energy: -163.333150 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.296 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -591.939035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084133 (E_RNA) where: Base-Base interactions energy: -434.443 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.000 local terms energy: -157.640779 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.148 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: 141 Temperature: 1.100000 Total energy: -598.518681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.632921 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.211 local terms energy: -161.547832 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -568.814128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174655 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.002 local terms energy: -144.162916 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -559.406809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332701 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.438 local terms energy: -157.212036 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -523.232356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346625 (E_RNA) where: Base-Base interactions energy: -385.001 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.671 local terms energy: -138.674926 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -512.828147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.828147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477710 (E_RNA) where: Base-Base interactions energy: -384.355 where: short stacking energy: -151.321 Base-Backbone interact. energy: -0.454 local terms energy: -129.668951 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -520.649569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.649569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207316 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.005 local terms energy: -144.254197 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.387333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.387333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568406 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.001 local terms energy: -165.736184 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.481329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567065 (E_RNA) where: Base-Base interactions energy: -443.058 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.507895 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.179252 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -171.641 Base-Backbone interact. energy: -0.217 local terms energy: -154.558729 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.237377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.309339 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.043 local terms energy: -153.353193 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.846 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: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -583.928035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.928035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.107554 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.000 local terms energy: -150.458642 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.852418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.606250 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.001 local terms energy: -150.312048 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -565.210475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980850 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.016 local terms energy: -144.062201 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -524.955397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.955397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.474120 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -146.625 Base-Backbone interact. energy: 0.972 local terms energy: -125.136113 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -558.653177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969910 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.002 local terms energy: -146.577864 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.494 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -492.861153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.020167 (E_RNA) where: Base-Base interactions energy: -374.800 where: short stacking energy: -138.038 Base-Backbone interact. energy: -1.096 local terms energy: -121.124903 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -607.146992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334433 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.122 local terms energy: -168.745240 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.749729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.749729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.061149 (E_RNA) where: Base-Base interactions energy: -436.461 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.042 local terms energy: -161.557689 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -48.732 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: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.865841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085073 (E_RNA) where: Base-Base interactions energy: -432.842 where: short stacking energy: -168.386 Base-Backbone interact. energy: -0.000 local terms energy: -165.242459 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.961904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.961904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.170087 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -161.355 Base-Backbone interact. energy: 0.933 local terms energy: -155.807924 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.332 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -586.371955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592462 (E_RNA) where: Base-Base interactions energy: -434.396 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.001 local terms energy: -152.195804 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -562.182914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.182914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737406 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.862 local terms energy: -147.026137 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.761 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -563.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583571 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.001 local terms energy: -141.222885 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -571.191322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.191322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393859 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.001 local terms energy: -151.231577 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -48.709 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: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -511.271436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611230 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -144.040 Base-Backbone interact. energy: -1.360 local terms energy: -124.710389 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -476.405661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853909 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.210 local terms energy: -111.375886 where: bonds (distance) C4'-P energy: -9.771 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -602.841280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240088 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.122 local terms energy: -167.825608 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -50.568 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -601.688501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858959 (E_RNA) where: Base-Base interactions energy: -443.965 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.050 local terms energy: -158.530622 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -594.807591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877592 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.002 local terms energy: -158.331244 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -588.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.727652 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.002 local terms energy: -154.147365 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -592.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.361542 (E_RNA) where: Base-Base interactions energy: -430.320 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.006 local terms energy: -162.035279 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -571.818531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.818531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969604 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -162.583 Base-Backbone interact. energy: -0.007 local terms energy: -151.125219 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.650 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -576.896540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193643 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.001 local terms energy: -155.546598 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -576.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.919357 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -145.432116 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.248 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -514.056176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805834 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.736 local terms energy: -125.416330 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -479.134109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.134109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.916441 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -131.477 Base-Backbone interact. energy: -0.577 local terms energy: -118.662762 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -610.176986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304829 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -172.750 Base-Backbone interact. energy: -0.001 local terms energy: -166.859878 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.645 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -609.118990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.174203 (E_RNA) where: Base-Base interactions energy: -443.527 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -165.647445 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -598.509003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.720269 (E_RNA) where: Base-Base interactions energy: -445.455 where: short stacking energy: -171.647 Base-Backbone interact. energy: 0.417 local terms energy: -154.103769 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -589.779606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.147231 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.002 local terms energy: -152.056994 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -590.123262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.396794 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -167.305 Base-Backbone interact. energy: -0.348 local terms energy: -155.484526 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -583.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.032263 (E_RNA) where: Base-Base interactions energy: -422.727 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.002 local terms energy: -161.303314 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -579.855903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.855903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.982270 (E_RNA) where: Base-Base interactions energy: -426.692 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.577 local terms energy: -153.648809 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -559.518660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.518660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136510 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.013 local terms energy: -146.970173 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -50.490 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: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -517.176939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.176939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758038 (E_RNA) where: Base-Base interactions energy: -387.899 where: short stacking energy: -139.941 Base-Backbone interact. energy: -0.639 local terms energy: -129.220249 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -508.878718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.356229 (E_RNA) where: Base-Base interactions energy: -376.765 where: short stacking energy: -139.212 Base-Backbone interact. energy: 0.260 local terms energy: -134.851676 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -618.211419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.211419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.479342 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -176.455 Base-Backbone interact. energy: -0.000 local terms energy: -168.425051 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -604.497368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654860 (E_RNA) where: Base-Base interactions energy: -442.760 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.818658 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -602.096284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787901 (E_RNA) where: Base-Base interactions energy: -435.529 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.127 local terms energy: -167.131640 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -586.625608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.914566 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -170.865 Base-Backbone interact. energy: 0.238 local terms energy: -152.112810 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -590.104965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.104965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228177 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.405 local terms energy: -149.905860 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -575.841943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265321 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.239 local terms energy: -149.362592 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.607 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: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -569.607603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.607603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828678 (E_RNA) where: Base-Base interactions energy: -428.724 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.001 local terms energy: -141.103021 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -560.453455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.133306 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.005 local terms energy: -148.655295 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -524.235720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.235720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365604 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -147.407 Base-Backbone interact. energy: 2.053 local terms energy: -135.048619 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.130 (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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -483.752947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.752947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.345630 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.615 local terms energy: -127.608309 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.424931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525022 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.291 local terms energy: -161.633139 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.641 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: 147 Temperature: 0.950000 Total energy: -606.110525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576412 (E_RNA) where: Base-Base interactions energy: -441.683 where: short stacking energy: -169.230 Base-Backbone interact. energy: -0.053 local terms energy: -164.840128 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.827 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: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.747532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.747532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029398 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.001 local terms energy: -156.832469 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -591.682620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.984359 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.240 local terms energy: -154.983793 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -586.749298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318063 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.001 local terms energy: -156.355638 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -575.883071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.112166 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.338 local terms energy: -149.938329 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.737 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: 147 Temperature: 1.200000 Total energy: -569.799412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.331464 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.020 local terms energy: -154.041041 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -544.724317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.724317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210880 (E_RNA) where: Base-Base interactions energy: -403.614 where: short stacking energy: -154.835 Base-Backbone interact. energy: -0.040 local terms energy: -141.556677 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -513.642393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.642393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419698 (E_RNA) where: Base-Base interactions energy: -390.461 where: short stacking energy: -145.697 Base-Backbone interact. energy: -0.293 local terms energy: -123.665661 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -485.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938866 (E_RNA) where: Base-Base interactions energy: -379.665 where: short stacking energy: -144.849 Base-Backbone interact. energy: 0.115 local terms energy: -107.388417 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -7.580 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -612.513742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.513742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693503 (E_RNA) where: Base-Base interactions energy: -444.963 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.122 local terms energy: -167.608916 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.818447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.818447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.035009 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.157 local terms energy: -160.940048 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -51.543 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -597.612868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.612868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780135 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -168.102 Base-Backbone interact. energy: -0.003 local terms energy: -154.903034 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -598.691613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.827714 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.041 local terms energy: -156.765076 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -589.188933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.188933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434541 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.003 local terms energy: -148.262529 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -48.060 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -573.749716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.017946 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.001 local terms energy: -144.662812 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -564.018485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078533 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.003 local terms energy: -137.898308 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -561.369056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722256 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.009 local terms energy: -133.709217 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -510.730681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.730681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.838539 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -134.660 Base-Backbone interact. energy: 2.232 local terms energy: -140.396943 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -500.533782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.533782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.624148 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -140.542 Base-Backbone interact. energy: 3.454 local terms energy: -130.695862 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -620.454081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.454081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612621 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.006 local terms energy: -171.361420 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -606.339443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.339443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.553928 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -171.363 Base-Backbone interact. energy: -0.001 local terms energy: -161.659361 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -597.062091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465283 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.001 local terms energy: -167.396419 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -593.222917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345609 (E_RNA) where: Base-Base interactions energy: -434.156 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.046 local terms energy: -159.143771 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.292 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -589.806716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214715 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.337865 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -571.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493414 (E_RNA) where: Base-Base interactions energy: -424.855 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -146.637360 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -559.967423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.193479 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.002 local terms energy: -141.398338 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.836 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: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -508.750818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.750818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.016603 (E_RNA) where: Base-Base interactions energy: -376.370 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.053 local terms energy: -133.593231 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -554.459672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904116 (E_RNA) where: Base-Base interactions energy: -413.746 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.169 local terms energy: -140.988613 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -497.794697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.794697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.133155 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -134.766 Base-Backbone interact. energy: 2.205 local terms energy: -127.104419 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -605.919879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.919879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.001627 (E_RNA) where: Base-Base interactions energy: -445.977 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.023323 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.138991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.138991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439188 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.122 local terms energy: -164.355973 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -597.410330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.410330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757598 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.000 local terms energy: -164.077419 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.641 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -593.366289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.366289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543913 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.211 local terms energy: -157.916639 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -589.311517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.668974 (E_RNA) where: Base-Base interactions energy: -433.619 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.048995 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -570.745178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.745178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066986 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.003 local terms energy: -143.481615 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -561.089973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404693 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -131.978138 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.759893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.759893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.964395 (E_RNA) where: Base-Base interactions energy: -373.620 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.431 local terms energy: -131.913824 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -564.634301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.820074 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.002 local terms energy: -136.790260 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -499.527203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.997177 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -141.051 Base-Backbone interact. energy: 1.553 local terms energy: -125.538634 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 1.470 (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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.706845 (E_RNA) where: Base-Base interactions energy: -446.859 where: short stacking energy: -174.331 Base-Backbone interact. energy: -0.004 local terms energy: -161.844520 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -610.079050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.079050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519042 (E_RNA) where: Base-Base interactions energy: -445.832 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.001 local terms energy: -164.685927 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156725 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.002 local terms energy: -165.795167 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -596.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569058 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.022 local terms energy: -166.759164 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -574.360713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.360713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.496919 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.001 local terms energy: -141.291782 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -560.497487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689046 (E_RNA) where: Base-Base interactions energy: -414.210 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.001 local terms energy: -146.477474 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -575.383135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.383135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758869 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.217 local terms energy: -150.853379 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.355 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: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -574.557320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860369 (E_RNA) where: Base-Base interactions energy: -425.263 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.037 local terms energy: -149.560229 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -49.429 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: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -505.420140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.169083 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -139.649 Base-Backbone interact. energy: 5.189 local terms energy: -124.059178 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -486.255640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.255640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.064258 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -138.163 Base-Backbone interact. energy: 1.444 local terms energy: -112.917534 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.088762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.380459 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -176.678 Base-Backbone interact. energy: -0.042 local terms energy: -168.156026 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -597.903327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248267 (E_RNA) where: Base-Base interactions energy: -430.015 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.002 local terms energy: -168.231364 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -600.747684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.747684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857989 (E_RNA) where: Base-Base interactions energy: -442.637 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.002 local terms energy: -158.219205 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.348 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: 152 Temperature: 1.050000 Total energy: -591.360179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.360179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.700237 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.000 local terms energy: -157.442314 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -572.073528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561124 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.161 local terms energy: -150.500715 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -569.882850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706314 (E_RNA) where: Base-Base interactions energy: -414.441 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.230 local terms energy: -156.034873 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -576.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342746 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.042 local terms energy: -157.536821 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -559.592920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.592920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.734459 (E_RNA) where: Base-Base interactions energy: -412.377 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.003 local terms energy: -147.353512 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.072 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: 152 Temperature: 1.300000 Total energy: -503.468090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.468090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.246639 (E_RNA) where: Base-Base interactions energy: -392.534 where: short stacking energy: -149.416 Base-Backbone interact. energy: 4.935 local terms energy: -116.647986 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -486.774649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.774649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.440648 (E_RNA) where: Base-Base interactions energy: -369.214 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.504 local terms energy: -118.722874 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.308620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614468 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -176.474 Base-Backbone interact. energy: -0.001 local terms energy: -167.565098 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -50.079 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -609.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032248 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.016 local terms energy: -165.279233 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -49.950 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -585.302783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.302783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708144 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.011 local terms energy: -152.976309 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -579.092824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.473129 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.021 local terms energy: -145.357567 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -49.730 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: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.236096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.236096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.525403 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.002 local terms energy: -153.285862 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -581.371016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483297 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.578 local terms energy: -145.029817 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -48.872 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: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -570.812139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992552 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.018 local terms energy: -155.949435 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -557.299543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.420085 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.412 local terms energy: -140.536477 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.795 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -505.467785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.467785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.053585 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -133.213 Base-Backbone interact. energy: 2.565 local terms energy: -139.154866 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -503.615420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.422434 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -138.133 Base-Backbone interact. energy: 0.480 local terms energy: -140.135894 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -608.927369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.384715 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -172.707 Base-Backbone interact. energy: -0.002 local terms energy: -171.547750 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -609.247761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.247761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455286 (E_RNA) where: Base-Base interactions energy: -447.948 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.002 local terms energy: -161.505139 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.428 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -594.457887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.457887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.631630 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.127 local terms energy: -156.192323 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -46.927 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: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -587.282542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498297 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.281 local terms energy: -152.443173 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.372611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059922 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -152.247140 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -584.101780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.390507 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.042 local terms energy: -152.492968 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -585.187572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.187572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708477 (E_RNA) where: Base-Base interactions energy: -434.469 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.238910 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -557.639040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917298 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.263 local terms energy: -149.957731 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.200 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: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -516.770180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700303 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -140.652 Base-Backbone interact. energy: 1.999 local terms energy: -140.872375 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -482.673423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.673423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.120952 (E_RNA) where: Base-Base interactions energy: -367.007 where: short stacking energy: -130.357 Base-Backbone interact. energy: 1.971 local terms energy: -119.084176 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -606.911173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.911173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134030 (E_RNA) where: Base-Base interactions energy: -451.448 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.280 local terms energy: -155.406094 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.911 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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.366275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.366275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.412477 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.002 local terms energy: -159.434079 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -607.727546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.727546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788494 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.002 local terms energy: -163.699664 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -49.193 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: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.060420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210042 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.001 local terms energy: -160.750186 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.716 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -584.391968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.995318 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.002 local terms energy: -154.798121 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -579.830991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107096 (E_RNA) where: Base-Base interactions energy: -429.436 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.882 local terms energy: -149.788579 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -572.748643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.009652 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.001 local terms energy: -150.138116 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -555.152147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.152147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.878689 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.003 local terms energy: -138.273525 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -503.258331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.258331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043899 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -139.437 Base-Backbone interact. energy: 1.214 local terms energy: -133.413036 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -469.631552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.631552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.108428 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -125.200 Base-Backbone interact. energy: 0.914 local terms energy: -122.666252 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -602.697703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746090 (E_RNA) where: Base-Base interactions energy: -443.578 where: short stacking energy: -171.589 Base-Backbone interact. energy: -0.170 local terms energy: -158.998246 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.036 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: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.155047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.724037 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.001 local terms energy: -167.162947 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -592.651146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022478 (E_RNA) where: Base-Base interactions energy: -443.937 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.001 local terms energy: -149.084666 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -50.253 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -590.860589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.309428 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.124 local terms energy: -159.346400 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -588.857462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.857462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125467 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.001 local terms energy: -152.569301 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.589 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -578.220072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.622716 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -148.410204 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -50.247 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -577.699170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029352 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.415 local terms energy: -157.690613 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -576.684628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157150 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.010 local terms energy: -152.174929 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -528.069384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.069384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.360817 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -145.520 Base-Backbone interact. energy: 0.771 local terms energy: -135.882524 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -502.304442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.304442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.621461 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -144.660 Base-Backbone interact. energy: 4.856 local terms energy: -128.742244 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.049660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.049660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183244 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.046 local terms energy: -161.357528 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -50.057 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -599.322486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.322486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396556 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.042 local terms energy: -163.597335 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -607.027577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390632 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -175.702 Base-Backbone interact. energy: -0.009 local terms energy: -162.884293 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.771 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: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -593.851651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.851651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159021 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.003 local terms energy: -161.990365 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -591.320464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.320464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.483262 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.002 local terms energy: -153.500111 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.103134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.269430 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.160 local terms energy: -148.949650 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -559.846588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.010605 (E_RNA) where: Base-Base interactions energy: -413.806 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.484 local terms energy: -145.721414 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.083 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -560.234120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.234120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606369 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.576 local terms energy: -139.549470 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -503.518140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664677 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -141.305 Base-Backbone interact. energy: 3.673 local terms energy: -132.038792 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -500.007967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.701010 (E_RNA) where: Base-Base interactions energy: -375.714 where: short stacking energy: -143.670 Base-Backbone interact. energy: -0.602 local terms energy: -126.385035 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -610.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819945 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.002 local terms energy: -165.948451 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -608.603090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.603090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669940 (E_RNA) where: Base-Base interactions energy: -445.502 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.001 local terms energy: -163.166971 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -601.716906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.716906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812173 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.026 local terms energy: -161.981698 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.696 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -594.399829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.399829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846692 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.011 local terms energy: -154.400302 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -584.788016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.925496 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.281 local terms energy: -155.939715 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.117 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -585.350629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.350629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533789 (E_RNA) where: Base-Base interactions energy: -427.436 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.096781 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.127 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -556.380521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.380521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767389 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.416 local terms energy: -152.468424 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -554.020581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.596363 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.027 local terms energy: -139.279475 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -512.078972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.078972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.211843 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -141.688 Base-Backbone interact. energy: 5.010 local terms energy: -139.940746 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -516.975227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.975227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426113 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -142.540 Base-Backbone interact. energy: 0.761 local terms energy: -131.039670 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -40.596 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: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.944071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.944071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.032851 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.004 local terms energy: -164.870816 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -52.947 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -612.279441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.312624 (E_RNA) where: Base-Base interactions energy: -455.186 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.003 local terms energy: -157.123698 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.273509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.823662 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.012 local terms energy: -160.020282 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -590.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007848 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.001 local terms energy: -159.256676 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -581.483247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676272 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.001 local terms energy: -146.994044 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -575.833683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.833683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910294 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.006 local terms energy: -145.513628 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -48.436 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -575.088560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.088560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.622724 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.004 local terms energy: -151.389942 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -572.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005939 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.292 local terms energy: -140.171138 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -46.872 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: 159 Temperature: 1.300000 Total energy: -529.890467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756738 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -144.700 Base-Backbone interact. energy: -0.062 local terms energy: -137.194592 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -515.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332626 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -143.347 Base-Backbone interact. energy: 5.623 local terms energy: -135.436748 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -610.227325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.227325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.294461 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.005 local terms energy: -166.892032 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -611.101814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.101814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.179968 (E_RNA) where: Base-Base interactions energy: -445.423 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.001 local terms energy: -165.756124 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -52.826 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -604.347189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.842072 (E_RNA) where: Base-Base interactions energy: -435.291 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.001 local terms energy: -169.550466 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -586.729622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.729622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046524 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.007 local terms energy: -157.077895 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -586.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498169 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.003 local terms energy: -152.570613 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -583.627765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.627765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950789 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.575 local terms energy: -152.072337 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -570.760979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.760979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191416 (E_RNA) where: Base-Base interactions energy: -426.161 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.222 local terms energy: -144.808546 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -575.922545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223767 (E_RNA) where: Base-Base interactions energy: -415.266 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.015 local terms energy: -160.942500 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -533.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483517 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -152.184 Base-Backbone interact. energy: 0.261 local terms energy: -133.876940 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -501.850939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607178 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -136.066 Base-Backbone interact. energy: 1.534 local terms energy: -122.940141 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -616.105181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.105181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.404083 (E_RNA) where: Base-Base interactions energy: -450.059 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.001 local terms energy: -166.343418 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -50.406 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -610.426465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.426465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679417 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.534 local terms energy: -168.559347 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -600.273948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395550 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.239 local terms energy: -163.593896 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.663654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.745201 (E_RNA) where: Base-Base interactions energy: -430.683 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -163.060798 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -579.806619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097865 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.005 local terms energy: -146.616521 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -571.119866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757024 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.000 local terms energy: -160.446049 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -567.466498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940806 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.156 local terms energy: -142.732966 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -45.660 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: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -565.629775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.629775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.028809 (E_RNA) where: Base-Base interactions energy: -418.223 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.062 local terms energy: -147.743353 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.724 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -532.359316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655561 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -141.630 Base-Backbone interact. energy: 0.521 local terms energy: -145.005345 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.096127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.325462 (E_RNA) where: Base-Base interactions energy: -376.044 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.536 local terms energy: -121.746353 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -607.907119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478515 (E_RNA) where: Base-Base interactions energy: -441.790 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.024 local terms energy: -166.664434 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -51.647 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.961112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.961112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334483 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.206190 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -595.122371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674534 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.122 local terms energy: -163.196073 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.552 (S_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: 162 Temperature: 1.050000 Total energy: -588.198456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426162 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.281 local terms energy: -159.916425 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -574.940670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112299 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.212 local terms energy: -145.204841 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -568.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385896 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -167.377 Base-Backbone interact. energy: 0.977 local terms energy: -151.985723 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -579.978182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.770738 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.001 local terms energy: -154.335328 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -553.227074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.227074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592725 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.056 local terms energy: -135.520527 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.676 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -538.386713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.386713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.403547 (E_RNA) where: Base-Base interactions energy: -397.124 where: short stacking energy: -149.553 Base-Backbone interact. energy: 1.178 local terms energy: -143.457157 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.017 (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: 162 Temperature: 1.350000 Total energy: -494.162714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.162714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.640670 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -138.101 Base-Backbone interact. energy: -0.449 local terms energy: -110.365085 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -37.188 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: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.943959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.250301 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.002 local terms energy: -158.863807 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.805 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: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -603.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.768056 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -173.872 Base-Backbone interact. energy: -0.157 local terms energy: -159.922842 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -602.535752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901699 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.091735 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.428 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -577.024024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.024024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.211872 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.001 local terms energy: -150.475118 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.648327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.055749 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.042 local terms energy: -149.227454 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -589.722383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060711 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -163.692 Base-Backbone interact. energy: -0.004 local terms energy: -156.488482 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -52.840 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -553.130156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.130156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418802 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.676 local terms energy: -135.561576 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -546.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829139 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.003 local terms energy: -131.630091 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -543.999904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.999904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435319 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -152.305 Base-Backbone interact. energy: 1.984 local terms energy: -143.855374 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -499.749282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.721956 (E_RNA) where: Base-Base interactions energy: -378.662 where: short stacking energy: -138.127 Base-Backbone interact. energy: -1.170 local terms energy: -120.889921 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -602.138487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.138487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395032 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.124 local terms energy: -163.956452 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -606.066258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.066258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.433628 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.074 local terms energy: -164.931538 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -599.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585494 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.003 local terms energy: -163.749965 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -590.778138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.949655 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.002 local terms energy: -154.478144 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.465 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.936948 (E_RNA) where: Base-Base interactions energy: -419.023 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.165 local terms energy: -159.748312 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -582.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595936 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.001 local terms energy: -168.597434 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.927 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -553.391795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109151 (E_RNA) where: Base-Base interactions energy: -423.957 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.009 local terms energy: -130.143890 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -557.974358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287892 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.111 local terms energy: -145.417091 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -502.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.561405 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -142.213 Base-Backbone interact. energy: 3.831 local terms energy: -118.788479 where: bonds (distance) C4'-P energy: -8.864 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -531.600933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.600933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967480 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.372 local terms energy: -122.040262 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.180090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.180090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413515 (E_RNA) where: Base-Base interactions energy: -450.245 where: short stacking energy: -176.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.167687 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -606.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.791432 (E_RNA) where: Base-Base interactions energy: -446.281 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.241 local terms energy: -160.452128 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.343514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502534 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -169.128 Base-Backbone interact. energy: -0.041 local terms energy: -153.699887 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -591.103610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.671952 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.002 local terms energy: -162.409771 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -569.749207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.849581 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.004 local terms energy: -144.260924 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -572.267433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.267433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412672 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.044 local terms energy: -161.727799 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -580.826705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.826705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.073350 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.002 local terms energy: -147.539197 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -51.710 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -569.409386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.409386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.562361 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.017 local terms energy: -151.999217 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.725 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: 165 Temperature: 1.300000 Total energy: -511.459800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899804 (E_RNA) where: Base-Base interactions energy: -379.146 where: short stacking energy: -135.524 Base-Backbone interact. energy: 3.425 local terms energy: -136.178837 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -520.790624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470072 (E_RNA) where: Base-Base interactions energy: -381.220 where: short stacking energy: -141.103 Base-Backbone interact. energy: 0.132 local terms energy: -140.381374 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -613.560537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.560537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.760138 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.290 local terms energy: -174.318637 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -51.566 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -610.844882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.844882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026840 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -170.758 Base-Backbone interact. energy: -0.001 local terms energy: -167.112485 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -597.860043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.860043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344448 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.002 local terms energy: -162.807782 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.407804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726835 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.005 local terms energy: -159.462952 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.086 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -584.320299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703831 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.001 local terms energy: -156.050484 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -562.363084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.363084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691149 (E_RNA) where: Base-Base interactions energy: -419.760 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.006 local terms energy: -142.925395 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -571.497263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.497263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894931 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.017 local terms energy: -149.016279 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -569.674419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.674419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.326961 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.580 local terms energy: -143.429004 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -536.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.510291 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -155.017 Base-Backbone interact. energy: 0.066 local terms energy: -134.187588 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -504.798681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.798681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299100 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -132.259 Base-Backbone interact. energy: 1.485 local terms energy: -130.675752 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -610.238026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478831 (E_RNA) where: Base-Base interactions energy: -447.520 where: short stacking energy: -173.883 Base-Backbone interact. energy: -0.000 local terms energy: -162.958044 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -602.450826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700177 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.239 local terms energy: -163.320356 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.567361 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -170.159 Base-Backbone interact. energy: -0.002 local terms energy: -152.152723 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -599.096396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571929 (E_RNA) where: Base-Base interactions energy: -440.059 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.042 local terms energy: -159.471270 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -52.700 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -575.478999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666269 (E_RNA) where: Base-Base interactions energy: -427.701 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.003 local terms energy: -147.962479 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -579.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329271 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.010 local terms energy: -152.170974 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -554.152643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208241 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.253 local terms energy: -136.710213 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -45.102 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -561.445818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583019 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.001 local terms energy: -145.304003 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -48.042 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: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -555.182430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.885768 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.588 local terms energy: -136.724399 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -499.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.648135 (E_RNA) where: Base-Base interactions energy: -372.702 where: short stacking energy: -138.620 Base-Backbone interact. energy: 0.603 local terms energy: -128.549260 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -612.089931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.249165 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.006 local terms energy: -172.351902 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -603.954059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.954059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.260718 (E_RNA) where: Base-Base interactions energy: -437.395 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.255 local terms energy: -166.610805 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.814144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864856 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.292 local terms energy: -152.975468 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -47.558 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.326374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506021 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.002 local terms energy: -154.534211 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -46.392 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -587.100347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.100347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366967 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.282 local terms energy: -158.239288 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -583.393220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.393220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774636 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.019 local terms energy: -153.777498 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -572.734899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.020030 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.292 local terms energy: -159.596769 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -51.265 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: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -569.944701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330952 (E_RNA) where: Base-Base interactions energy: -418.342 where: short stacking energy: -155.457 Base-Backbone interact. energy: 0.369 local terms energy: -152.358053 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -562.501961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.715180 (E_RNA) where: Base-Base interactions energy: -425.907 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.002 local terms energy: -136.805598 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -500.839795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.839795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.263593 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -134.541 Base-Backbone interact. energy: 2.190 local terms energy: -138.687917 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -614.749409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.749409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.916269 (E_RNA) where: Base-Base interactions energy: -450.405 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.000 local terms energy: -164.511467 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -53.088 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: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -616.542626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.542626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771749 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.000 local terms energy: -174.863121 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -606.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890156 (E_RNA) where: Base-Base interactions energy: -435.938 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -170.951856 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -603.511802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.511802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114285 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.167 local terms energy: -162.734967 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -52.430 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -587.503788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003640 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.005 local terms energy: -162.151411 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.451 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: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -581.146388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.146388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461997 (E_RNA) where: Base-Base interactions energy: -430.925 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.020 local terms energy: -150.516690 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -578.187194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.187194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008634 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.002 local terms energy: -149.102502 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -565.918884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.918884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.168090 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.002 local terms energy: -139.826113 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -563.814121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.814121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287420 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.001 local terms energy: -151.386061 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -495.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.391718 (E_RNA) where: Base-Base interactions energy: -367.586 where: short stacking energy: -138.393 Base-Backbone interact. energy: -1.178 local terms energy: -127.628286 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -617.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697597 (E_RNA) where: Base-Base interactions energy: -445.679 where: short stacking energy: -178.204 Base-Backbone interact. energy: -0.001 local terms energy: -172.017765 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -611.890205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120171 (E_RNA) where: Base-Base interactions energy: -445.811 where: short stacking energy: -177.239 Base-Backbone interact. energy: -0.001 local terms energy: -166.308519 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.520 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -599.663981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667212 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.003 local terms energy: -163.350979 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -587.566700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.566700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766507 (E_RNA) where: Base-Base interactions energy: -435.742 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.004 local terms energy: -152.020142 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -584.612792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.766126 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -151.584259 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -567.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.738773 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.008 local terms energy: -142.274832 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -50.529 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -565.455704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.545599 (E_RNA) where: Base-Base interactions energy: -420.563 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.168 local terms energy: -144.814640 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -558.909927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.909927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557028 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.007 local terms energy: -142.728681 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -554.850569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218843 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.385 local terms energy: -144.377383 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.167 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: 170 Temperature: 1.350000 Total energy: -493.254305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.254305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.840114 (E_RNA) where: Base-Base interactions energy: -380.704 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.203 local terms energy: -113.933140 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -8.537 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.523472 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.001 local terms energy: -170.440735 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.830346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.422785 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -176.359 Base-Backbone interact. energy: -0.239 local terms energy: -153.970699 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -600.209993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.209993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.226512 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.005 local terms energy: -158.453100 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -51.794 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: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -583.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.359818 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.212 local terms energy: -154.174257 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -50.114 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: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -574.511910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856778 (E_RNA) where: Base-Base interactions energy: -421.738 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.001 local terms energy: -153.117670 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -571.907915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.282662 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -143.232045 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -568.117720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946110 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -158.830 Base-Backbone interact. energy: -0.252 local terms energy: -156.168967 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.828 (S_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: 171 Temperature: 1.250000 Total energy: -558.426138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.426138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.224205 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.001 local terms energy: -151.836459 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -544.574373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.574373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322611 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.173 local terms energy: -138.745467 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. 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: -490.423496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.588504 (E_RNA) where: Base-Base interactions energy: -361.720 where: short stacking energy: -131.233 Base-Backbone interact. energy: 1.127 local terms energy: -130.995287 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.216582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.216582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.438598 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.043 local terms energy: -163.610941 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -604.390653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.390653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.681622 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.000 local terms energy: -155.254631 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -603.985891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308099 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.123 local terms energy: -164.373491 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -50.911 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: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.886732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.886732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036033 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.001 local terms energy: -150.322301 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -600.998946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253364 (E_RNA) where: Base-Base interactions energy: -442.190 where: short stacking energy: -168.288 Base-Backbone interact. energy: 0.963 local terms energy: -160.026823 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -570.944989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.944989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163667 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.001 local terms energy: -144.729029 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -570.336787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677947 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.212 local terms energy: -150.985168 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.106 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -569.769195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.769195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086621 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.575 local terms energy: -150.789895 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -543.419086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.419086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840682 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -152.311 Base-Backbone interact. energy: 0.027 local terms energy: -144.029871 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -502.575058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.575058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889643 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -142.039 Base-Backbone interact. energy: 0.642 local terms energy: -120.149222 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.287099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.377591 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.156 local terms energy: -169.158956 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -52.722 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -614.181994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.181994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.422798 (E_RNA) where: Base-Base interactions energy: -451.342 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.001 local terms energy: -163.080246 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -590.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931141 (E_RNA) where: Base-Base interactions energy: -430.968 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.413 local terms energy: -159.550340 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.309 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.217257 (E_RNA) where: Base-Base interactions energy: -430.791 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.003 local terms energy: -157.423746 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.404 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: 173 Temperature: 1.100000 Total energy: -571.048679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.048679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.371116 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.003 local terms energy: -136.825696 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -575.274762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490442 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.290 local terms energy: -151.392435 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -580.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833452 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -162.914 Base-Backbone interact. energy: -0.007 local terms energy: -154.297864 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -558.968218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.968218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158907 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.006 local terms energy: -135.995922 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -547.792003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.792003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550760 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.009 local terms energy: -131.666009 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -490.243408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.243408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246430 (E_RNA) where: Base-Base interactions energy: -380.275 where: short stacking energy: -143.238 Base-Backbone interact. energy: 0.577 local terms energy: -111.548458 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -615.384369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.384369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624474 (E_RNA) where: Base-Base interactions energy: -450.157 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.004 local terms energy: -165.463613 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.697 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: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -606.837252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.837252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.249887 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.197 local terms energy: -165.233363 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.640293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.640293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846203 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.339 local terms energy: -160.253251 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -576.901101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121632 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -157.879 Base-Backbone interact. energy: 0.937 local terms energy: -157.258387 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -583.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731042 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.004 local terms energy: -148.288123 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -567.840078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.840078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.224702 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.058 local terms energy: -138.214867 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -46.935 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: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -567.892351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.377079 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.004 local terms energy: -142.531061 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -570.125566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727304 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.047 local terms energy: -150.625105 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -46.406 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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -509.591371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.591371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.188838 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -137.639 Base-Backbone interact. energy: 2.280 local terms energy: -126.201023 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -40.724 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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -528.563282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.563282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.333904 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.042 local terms energy: -119.249827 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -619.098680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.098680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.384742 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.000 local terms energy: -174.176997 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.365653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564189 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.003 local terms energy: -164.636790 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.777 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: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.933585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338468 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -169.860331 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -587.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521493 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.005 local terms energy: -152.963777 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -578.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909545 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.281 local terms energy: -142.827483 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -573.231292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.231292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747886 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.125 local terms energy: -146.333842 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -566.166397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.416190 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.010 local terms energy: -138.970863 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -555.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066946 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.010 local terms energy: -143.326606 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -487.595719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.595719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.466576 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -140.431 Base-Backbone interact. energy: 1.553 local terms energy: -125.316672 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 6.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -522.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.421973 (E_RNA) where: Base-Base interactions energy: -391.543 where: short stacking energy: -148.479 Base-Backbone interact. energy: 0.875 local terms energy: -132.754347 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -613.399970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464875 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.002 local terms energy: -169.183178 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.384795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607047 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.042 local terms energy: -166.267014 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.325 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: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -610.825513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.121485 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -175.028 Base-Backbone interact. energy: -0.001 local terms energy: -166.274173 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -52.559 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -589.111509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.111509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269051 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.003 local terms energy: -154.014240 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -578.403188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.064826 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.002 local terms energy: -150.342036 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -568.918948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.918948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377299 (E_RNA) where: Base-Base interactions energy: -428.397 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.001 local terms energy: -140.979940 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.317 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -567.301260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.301260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.400205 (E_RNA) where: Base-Base interactions energy: -416.277 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -151.121952 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.272 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: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -574.090757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494396 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.010 local terms energy: -152.738776 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -523.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365795 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.001 local terms energy: -143.181057 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -471.862247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.862247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.094627 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.368 local terms energy: -110.094296 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -607.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.764086 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -170.020 Base-Backbone interact. energy: 0.739 local terms energy: -163.491822 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.047 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -608.327578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.327578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450368 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -173.943 Base-Backbone interact. energy: -0.001 local terms energy: -162.136045 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -592.439331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576732 (E_RNA) where: Base-Base interactions energy: -438.754 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.822362 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.927 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: 177 Temperature: 1.050000 Total energy: -587.048162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.048162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.499227 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.000 local terms energy: -154.260188 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.436 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.837343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018292 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.012 local terms energy: -162.004132 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -565.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.244881 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.042 local terms energy: -142.045421 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -567.446600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.446600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.955682 (E_RNA) where: Base-Base interactions energy: -414.708 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.227 local terms energy: -153.021020 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -564.055766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.055766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.197862 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.029 local terms energy: -150.454620 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -50.736 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -540.867357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.867357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.140338 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.091 local terms energy: -140.586749 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -48.487 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -488.357241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.357241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.545211 (E_RNA) where: Base-Base interactions energy: -373.474 where: short stacking energy: -137.619 Base-Backbone interact. energy: 2.110 local terms energy: -118.180885 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.250406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.250406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.427995 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.631920 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.910 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -607.673770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091677 (E_RNA) where: Base-Base interactions energy: -448.255 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.046 local terms energy: -159.790505 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -589.444220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.444220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790179 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.014 local terms energy: -153.781129 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -587.715276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936524 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.003 local terms energy: -149.463400 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.398487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.950550 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.002 local terms energy: -156.194074 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -565.030777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309472 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.079 local terms energy: -143.864948 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -565.571906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.571906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130069 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.413 local terms energy: -153.446650 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -557.641797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372670 (E_RNA) where: Base-Base interactions energy: -419.386 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.002 local terms energy: -138.985293 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -508.825620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.175627 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -136.950 Base-Backbone interact. energy: 3.569 local terms energy: -138.350393 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -43.116 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: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -550.971558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254845 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.002 local terms energy: -140.594454 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -616.654223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.654223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.756586 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.000 local terms energy: -164.027432 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.622147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.804367 (E_RNA) where: Base-Base interactions energy: -440.246 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.557556 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -615.619262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.619262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.122944 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.001 local terms energy: -169.247372 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -588.682606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830662 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.004 local terms energy: -158.210227 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.296 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: 179 Temperature: 1.100000 Total energy: -583.299038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.299038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540217 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.002 local terms energy: -153.228012 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -567.818284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.818284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821015 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.005 local terms energy: -152.585940 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -565.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507235 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.002 local terms energy: -144.081652 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -563.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.287157 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.001 local terms energy: -145.088263 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -491.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.718023 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -130.399 Base-Backbone interact. energy: 5.279 local terms energy: -125.593775 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -550.659236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468122 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.040 local terms energy: -146.878495 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -616.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.782431 (E_RNA) where: Base-Base interactions energy: -442.624 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.000 local terms energy: -174.158428 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -52.894 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: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -600.146218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.146218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367896 (E_RNA) where: Base-Base interactions energy: -441.713 where: short stacking energy: -170.469 Base-Backbone interact. energy: -0.002 local terms energy: -159.733185 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.903476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.903476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.992836 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.044 local terms energy: -161.640241 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -594.978045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.133675 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.294 local terms energy: -153.980672 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -585.186629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485226 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.630 local terms energy: -155.032521 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -586.767509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.964030 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.071 local terms energy: -148.470230 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -568.442381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.725575 (E_RNA) where: Base-Base interactions energy: -426.211 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.211 local terms energy: -142.303817 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -560.192294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699784 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.003 local terms energy: -140.982188 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.451 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -565.858169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223899 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.291 local terms energy: -142.046796 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.817 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -523.620743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.620743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386890 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -151.067 Base-Backbone interact. energy: 0.865 local terms energy: -131.226223 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -615.156367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.156367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.376180 (E_RNA) where: Base-Base interactions energy: -452.919 where: short stacking energy: -176.203 Base-Backbone interact. energy: -0.001 local terms energy: -162.455998 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.192255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.192255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.374605 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.187 local terms energy: -154.978619 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -589.640381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.114891 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.252 local terms energy: -161.863329 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.227570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760427 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.160 local terms energy: -151.451181 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -589.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.405972 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.429 local terms energy: -160.743830 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.001047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.413602 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -160.176 Base-Backbone interact. energy: -0.001 local terms energy: -149.988526 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -560.231460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.231460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333616 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.002 local terms energy: -141.200880 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.426 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -562.378281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795132 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.000 local terms energy: -145.364339 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.435 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: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -558.105362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.105362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702615 (E_RNA) where: Base-Base interactions energy: -426.090 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.002 local terms energy: -132.609868 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.927 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: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -483.281807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.281807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542099 (E_RNA) where: Base-Base interactions energy: -366.322 where: short stacking energy: -138.121 Base-Backbone interact. energy: 1.667 local terms energy: -125.887781 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 7.260 (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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -610.486283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.486283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.804405 (E_RNA) where: Base-Base interactions energy: -444.732 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.038 local terms energy: -166.035000 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -52.982 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.808026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973277 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.042 local terms energy: -163.952955 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.980 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: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -594.212233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467276 (E_RNA) where: Base-Base interactions energy: -441.744 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.000 local terms energy: -152.723085 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -52.608 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -593.418651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551771 (E_RNA) where: Base-Base interactions energy: -446.195 where: short stacking energy: -172.109 Base-Backbone interact. energy: -0.003 local terms energy: -147.388603 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -584.071257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.290395 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.002 local terms energy: -164.763823 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -577.065831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336044 (E_RNA) where: Base-Base interactions energy: -436.232 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.004 local terms energy: -141.100207 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -556.392999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589116 (E_RNA) where: Base-Base interactions energy: -419.327 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.001 local terms energy: -137.260702 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -563.464589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.464589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088616 (E_RNA) where: Base-Base interactions energy: -417.168 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.633 local terms energy: -146.286812 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -555.110640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369399 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -156.300 Base-Backbone interact. energy: 1.179 local terms energy: -135.845386 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -45.880 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: 182 Temperature: 1.350000 Total energy: -491.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026769 (E_RNA) where: Base-Base interactions energy: -360.743 where: short stacking energy: -130.626 Base-Backbone interact. energy: 0.409 local terms energy: -137.692423 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -608.303541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615360 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.001 local terms energy: -163.917326 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -609.168672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.168672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.464465 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.001 local terms energy: -168.769027 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -53.229 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -599.280283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.647848 (E_RNA) where: Base-Base interactions energy: -441.778 where: short stacking energy: -174.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.868460 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -49.751 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -597.186388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.186388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483449 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.003 local terms energy: -158.541727 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.722 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -581.670073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.962064 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.006 local terms energy: -150.695970 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -49.942 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -585.184211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.184211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451207 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.647 local terms energy: -151.672201 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -563.827637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075617 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.018 local terms energy: -145.057750 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -561.334405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646796 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.827 local terms energy: -139.152352 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -558.237732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300334 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.030 local terms energy: -135.129337 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.294 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: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -485.574202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.719715 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -135.250 Base-Backbone interact. energy: 2.388 local terms energy: -131.734691 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -617.707361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.707361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.841537 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.001 local terms energy: -170.891253 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.942 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -604.620549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.620549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.769330 (E_RNA) where: Base-Base interactions energy: -447.632 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.065 local terms energy: -157.072435 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -598.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552626 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.879046 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -583.065665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.065665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.303630 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.198 local terms energy: -146.569249 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -46.974 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: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -579.970313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.117625 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.165 local terms energy: -156.616730 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -574.491826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701755 (E_RNA) where: Base-Base interactions energy: -427.984 where: short stacking energy: -164.328 Base-Backbone interact. energy: -0.001 local terms energy: -146.716439 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -556.574866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.574866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.773941 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.041 local terms energy: -149.068663 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -560.564280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.564280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827027 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.314 local terms energy: -143.691895 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -47.147 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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -556.687832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224966 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.033 local terms energy: -140.394421 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -481.527336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.527336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.475523 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.581 local terms energy: -132.913806 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -611.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.414489 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.001 local terms energy: -170.847175 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -49.231 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -607.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.120307 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.000 local terms energy: -164.591468 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -592.656401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983246 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.015 local terms energy: -157.555060 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -584.314848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.314848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.027214 (E_RNA) where: Base-Base interactions energy: -428.874 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.003 local terms energy: -156.150096 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -574.435464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.435464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346287 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -159.538 Base-Backbone interact. energy: -1.109 local terms energy: -162.171940 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.911 (S_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: -577.808921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322685 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.001 local terms energy: -148.800462 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -572.248258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.248258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621347 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.001 local terms energy: -149.101604 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -567.212656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609230 (E_RNA) where: Base-Base interactions energy: -426.629 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.006 local terms energy: -140.974665 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -550.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.796531 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.001 local terms energy: -138.731182 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -47.470 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: 185 Temperature: 1.350000 Total energy: -494.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851057 (E_RNA) where: Base-Base interactions energy: -373.372 where: short stacking energy: -140.113 Base-Backbone interact. energy: 0.458 local terms energy: -126.936918 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -617.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.834596 (E_RNA) where: Base-Base interactions energy: -450.469 where: short stacking energy: -181.268 Base-Backbone interact. energy: -0.043 local terms energy: -167.322680 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -51.922 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: 186 Temperature: 0.950000 Total energy: -602.274835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362272 (E_RNA) where: Base-Base interactions energy: -442.144 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.217238 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.925 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -605.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.113982 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.053 local terms energy: -164.692252 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -591.345070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.345070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.519673 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.002 local terms energy: -158.884830 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -49.945 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: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -588.992338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.118059 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.218 local terms energy: -157.623263 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -49.521 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -581.482390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847776 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -149.655986 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.587 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -584.257602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492428 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.161 local terms energy: -156.722704 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -562.585550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.585550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.991961 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.004 local terms energy: -149.321039 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -48.215 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: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -537.586953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.586953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.238839 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -149.437 Base-Backbone interact. energy: -0.203 local terms energy: -137.236478 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -482.733724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.733724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653254 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.301 local terms energy: -129.093745 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -609.074837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.074837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.191995 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.041 local terms energy: -164.583887 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.020 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.429049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.429049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465347 (E_RNA) where: Base-Base interactions energy: -442.194 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.006 local terms energy: -157.265289 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -48.367 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: 187 Temperature: 1.000000 Total energy: -591.951825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520079 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -171.900 Base-Backbone interact. energy: -0.012 local terms energy: -156.074418 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -596.944249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141214 (E_RNA) where: Base-Base interactions energy: -437.749 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.002 local terms energy: -159.390909 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -49.007 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: 187 Temperature: 1.100000 Total energy: -589.992431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286648 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.003 local terms energy: -157.997493 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -580.722576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.722576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076109 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.234 local terms energy: -145.300458 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.945 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: 187 Temperature: 1.200000 Total energy: -573.515700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836832 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -148.401655 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -547.635265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967766 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.005 local terms energy: -139.507193 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -44.692 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: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -554.768153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.768153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.005215 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -159.064 Base-Backbone interact. energy: -0.002 local terms energy: -142.692524 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.157 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: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -500.709642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.054744 (E_RNA) where: Base-Base interactions energy: -367.881 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.916 local terms energy: -132.258028 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -598.083427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.083427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296778 (E_RNA) where: Base-Base interactions energy: -436.747 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -161.548168 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -606.209955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638846 (E_RNA) where: Base-Base interactions energy: -444.577 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.005 local terms energy: -162.056824 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -601.958214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.958214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113856 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.001 local terms energy: -164.794042 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.392 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -587.946446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.946446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092734 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.029 local terms energy: -147.027717 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -587.043200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.043200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.387068 (E_RNA) where: Base-Base interactions energy: -438.999 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.280 local terms energy: -148.108221 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -582.861893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.151924 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -166.673 Base-Backbone interact. energy: -0.001 local terms energy: -150.866190 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.496 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.582861 (E_RNA) where: Base-Base interactions energy: -409.826 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.003 local terms energy: -156.753755 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.621930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018983 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.001 local terms energy: -148.803732 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -572.540457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998817 (E_RNA) where: Base-Base interactions energy: -427.124 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.280 local terms energy: -146.263932 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -499.750886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.750886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108768 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -141.849 Base-Backbone interact. energy: -1.615 local terms energy: -126.118221 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -620.308274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.308274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.396921 (E_RNA) where: Base-Base interactions energy: -455.927 where: short stacking energy: -178.845 Base-Backbone interact. energy: -0.001 local terms energy: -164.468758 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -49.916 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: 189 Temperature: 0.950000 Total energy: -598.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.113324 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.283 local terms energy: -159.620191 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -595.483313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648849 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.251 local terms energy: -166.390461 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.787983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.837707 (E_RNA) where: Base-Base interactions energy: -429.616 where: short stacking energy: -164.929 Base-Backbone interact. energy: -0.014 local terms energy: -155.017797 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.061100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.061100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.641850 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.007 local terms energy: -158.964183 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -578.403778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451614 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -160.009 Base-Backbone interact. energy: -0.011 local terms energy: -151.268866 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -592.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083730 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -174.283 Base-Backbone interact. energy: -0.031 local terms energy: -155.768938 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -568.394240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.394240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702064 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.011 local terms energy: -150.456685 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -541.002782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523175 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.021 local terms energy: -132.550087 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -501.135589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.027302 (E_RNA) where: Base-Base interactions energy: -377.672 where: short stacking energy: -137.641 Base-Backbone interact. energy: -0.062 local terms energy: -124.292618 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -612.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629236 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -165.660 Base-Backbone interact. energy: 0.794 local terms energy: -169.911988 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -597.451377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.856486 (E_RNA) where: Base-Base interactions energy: -439.540 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -158.315417 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.775 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: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -600.997390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.997390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.414776 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -165.184669 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -583.630748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.630748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988929 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.042 local terms energy: -154.707290 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -590.454576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.941923 (E_RNA) where: Base-Base interactions energy: -436.051 where: short stacking energy: -172.666 Base-Backbone interact. energy: -0.000 local terms energy: -154.890743 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -585.123265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.123265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.541591 (E_RNA) where: Base-Base interactions energy: -432.836 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.001 local terms energy: -152.704154 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -579.214500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.214500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985715 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.000 local terms energy: -151.748423 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -570.613348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.613348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793802 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.002 local terms energy: -148.657239 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -536.417658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.417658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528198 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.266 local terms energy: -123.507807 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -46.861 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: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -488.733674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.733674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.708456 (E_RNA) where: Base-Base interactions energy: -356.522 where: short stacking energy: -125.888 Base-Backbone interact. energy: -0.355 local terms energy: -134.832301 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -609.037560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.296938 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.003 local terms energy: -165.881074 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -604.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.532595 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -173.772 Base-Backbone interact. energy: -0.000 local terms energy: -161.255264 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.448584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605808 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.243 local terms energy: -156.090740 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -585.101233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.424156 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.166 local terms energy: -156.550465 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -593.521604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.597684 (E_RNA) where: Base-Base interactions energy: -447.633 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.042 local terms energy: -145.923046 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.768 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: 191 Temperature: 1.150000 Total energy: -574.803925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302790 (E_RNA) where: Base-Base interactions energy: -431.988 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.011 local terms energy: -143.304073 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -575.882294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213674 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -162.741 Base-Backbone interact. energy: -0.000 local terms energy: -153.905594 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -561.688760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967038 (E_RNA) where: Base-Base interactions energy: -415.776 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -146.190086 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -561.305538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879552 (E_RNA) where: Base-Base interactions energy: -420.685 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.003 local terms energy: -141.191823 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -500.316020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.316020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.671130 (E_RNA) where: Base-Base interactions energy: -374.429 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.288 local terms energy: -126.954162 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -606.070711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.184594 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.527 local terms energy: -157.394195 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -602.312471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.555825 (E_RNA) where: Base-Base interactions energy: -439.316 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.004 local terms energy: -163.236008 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -51.067 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -589.379255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.379255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581264 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.001 local terms energy: -154.033041 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.347927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.347927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705269 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -156.037622 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.300 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -580.149610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.149610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582247 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.002 local terms energy: -151.000916 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -50.407 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.770947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936843 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.000 local terms energy: -151.880624 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -569.146917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.146917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573958 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.027 local terms energy: -155.516074 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -566.281304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.532211 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.009 local terms energy: -152.579714 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -559.497133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.497133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115879 (E_RNA) where: Base-Base interactions energy: -412.556 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.001 local terms energy: -149.114253 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -503.061236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.061236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.710650 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -139.496 Base-Backbone interact. energy: 0.764 local terms energy: -128.201039 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -42.268 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.109437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.351557 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.156 local terms energy: -162.362993 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -598.069209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.209674 (E_RNA) where: Base-Base interactions energy: -449.697 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.043 local terms energy: -148.689979 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -594.630336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035797 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.608571 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832732 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.000 local terms energy: -157.664685 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.713 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: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.897940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295741 (E_RNA) where: Base-Base interactions energy: -433.777 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -156.518208 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -583.652378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902856 (E_RNA) where: Base-Base interactions energy: -436.715 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.083 local terms energy: -147.104862 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.762 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -571.854518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.854518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301808 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.008 local terms energy: -148.154462 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -566.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002153 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.679478 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -565.631974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.290918 (E_RNA) where: Base-Base interactions energy: -421.273 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.610 local terms energy: -144.407806 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -486.329512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.329512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.340989 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -133.473 Base-Backbone interact. energy: -0.138 local terms energy: -118.409678 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 1.011 (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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -602.391865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506028 (E_RNA) where: Base-Base interactions energy: -449.692 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.001 local terms energy: -155.037745 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -605.755025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.806229 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.014 local terms energy: -164.355701 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -604.746046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927576 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.006 local terms energy: -169.389917 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -591.682422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.682422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816302 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.003 local terms energy: -159.151466 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.010 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.267049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.267049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588495 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -172.302 Base-Backbone interact. energy: -0.028 local terms energy: -147.042674 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.022 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -585.002046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466599 (E_RNA) where: Base-Base interactions energy: -420.793 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.000 local terms energy: -164.673720 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -568.691214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.691214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444647 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.001 local terms energy: -149.463293 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -564.621375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.621375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749125 (E_RNA) where: Base-Base interactions energy: -412.742 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.002 local terms energy: -152.004839 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -51.235 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -554.531718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943693 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.002 local terms energy: -138.742318 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -490.065350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.065350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.877519 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -140.132 Base-Backbone interact. energy: 0.755 local terms energy: -123.849692 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -602.064820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456343 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.002 local terms energy: -169.880881 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -615.425652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.425652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.574536 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.044 local terms energy: -161.847829 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -593.647615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.647615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.709292 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.002 local terms energy: -161.692971 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -590.462036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676919 (E_RNA) where: Base-Base interactions energy: -445.411 where: short stacking energy: -174.310 Base-Backbone interact. energy: -0.002 local terms energy: -145.267805 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -586.037504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.037504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387136 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.784115 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -576.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837787 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.001 local terms energy: -149.200497 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.708 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -569.280944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.280944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.717144 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.634 local terms energy: -154.035313 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.717 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -561.774696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.905478 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.004 local terms energy: -140.434486 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.610 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -563.430081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772886 (E_RNA) where: Base-Base interactions energy: -410.219 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.007 local terms energy: -153.546832 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -50.367 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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -481.529242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.529242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.510014 (E_RNA) where: Base-Base interactions energy: -358.492 where: short stacking energy: -129.882 Base-Backbone interact. energy: 0.043 local terms energy: -124.061786 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -613.812131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.812131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.894564 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -171.516 Base-Backbone interact. energy: -0.005 local terms energy: -166.803448 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -590.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322427 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.165 local terms energy: -151.015267 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -46.085 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: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.982725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.148933 (E_RNA) where: Base-Base interactions energy: -435.686 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.002 local terms energy: -164.460498 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -51.360 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -589.806557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054833 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.002 local terms energy: -155.913701 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -581.139159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.139159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386843 (E_RNA) where: Base-Base interactions energy: -431.418 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.003 local terms energy: -149.965511 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -578.678712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.174418 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.042 local terms energy: -141.826163 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -577.319452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.374190 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.002 local terms energy: -148.868142 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088248 (E_RNA) where: Base-Base interactions energy: -417.345 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.001 local terms energy: -141.742667 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -48.479 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: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -556.502270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.375258 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.018 local terms energy: -140.927997 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -493.613192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.613192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.304236 (E_RNA) where: Base-Base interactions energy: -357.397 where: short stacking energy: -134.954 Base-Backbone interact. energy: 0.061 local terms energy: -138.969009 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -616.288546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.288546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.619355 (E_RNA) where: Base-Base interactions energy: -450.465 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.002 local terms energy: -166.152798 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -596.346623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.592681 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.477 local terms energy: -164.722763 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -589.402366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.402366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663186 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.002 local terms energy: -154.441771 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -583.376485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714814 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -146.951770 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -576.340223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.340223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769677 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.003 local terms energy: -148.835206 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -581.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.619715 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.001 local terms energy: -152.995683 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.055 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: 197 Temperature: 1.200000 Total energy: -569.229911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515930 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.006 local terms energy: -141.032786 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -564.583076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828636 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.588 local terms energy: -147.129950 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -551.709086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.709086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988940 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.282 local terms energy: -145.352595 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -499.710093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.710093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.227067 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -143.853 Base-Backbone interact. energy: 0.984 local terms energy: -126.557373 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -610.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382407 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -174.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.391748 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -603.250568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.327879 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.291 local terms energy: -168.696710 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.608206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066556 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -173.097 Base-Backbone interact. energy: -0.244 local terms energy: -154.270527 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -585.228414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.663934 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.002 local terms energy: -160.238493 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -579.677315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858149 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.045 local terms energy: -152.502350 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -578.081311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129364 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.002 local terms energy: -156.116664 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -566.430410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.744313 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.007 local terms energy: -157.067991 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -569.660939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986535 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.001 local terms energy: -143.103889 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -552.138136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564708 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.003 local terms energy: -141.858916 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -493.765997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.765997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.010582 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -142.459 Base-Backbone interact. energy: 1.292 local terms energy: -128.212035 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -609.153130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.153130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.497253 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -176.510 Base-Backbone interact. energy: -0.045 local terms energy: -161.000483 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.990 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -601.612203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010875 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.000 local terms energy: -159.601482 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -51.650 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.697738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.042930 (E_RNA) where: Base-Base interactions energy: -430.469 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.239 local terms energy: -164.137674 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.566990 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.000 local terms energy: -158.974133 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -582.993434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.993434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084564 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.004 local terms energy: -151.982305 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -46.870 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -580.061083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.061083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.314668 (E_RNA) where: Base-Base interactions energy: -433.079 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.241 local terms energy: -146.994196 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.535 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: 199 Temperature: 1.200000 Total energy: -576.720671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.720671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.798850 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.000 local terms energy: -151.539466 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -575.937930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158870 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.045 local terms energy: -147.861306 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -48.794 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: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -565.084824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.084824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599728 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.014 local terms energy: -160.135699 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -495.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656853 (E_RNA) where: Base-Base interactions energy: -382.002 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.058 local terms energy: -113.596933 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.700 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: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -616.353010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.353010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.923382 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.001 local terms energy: -171.681055 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -52.438 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -608.037855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059302 (E_RNA) where: Base-Base interactions energy: -441.114 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.001 local terms energy: -166.944280 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -592.982484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.270378 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.004 local terms energy: -161.698088 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -589.519070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.519070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.814171 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.165 local terms energy: -161.783876 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.998 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -590.420176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.420176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705568 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.042 local terms energy: -165.392888 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -579.793553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.793553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.939386 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.007 local terms energy: -148.714382 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -572.304251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.304251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751078 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.001 local terms energy: -150.162758 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -567.279935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479234 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.001 local terms energy: -144.852220 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.219 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -550.761834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222981 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.319 local terms energy: -140.515728 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -487.434861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.434861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930342 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -135.361 Base-Backbone interact. energy: 9.869 local terms energy: -133.415553 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.174705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.359326 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -175.647839 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -51.259 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.807342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980625 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.005 local terms energy: -159.823711 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.454 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: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -589.840226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.166855 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.166 local terms energy: -159.384636 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -589.025751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274330 (E_RNA) where: Base-Base interactions energy: -427.832 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.041839 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -596.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.474068 (E_RNA) where: Base-Base interactions energy: -434.774 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.281 local terms energy: -161.419464 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.554 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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -573.067053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.067053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.772911 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.003 local terms energy: -151.607353 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -578.002467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.002467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338221 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.001 local terms energy: -147.666608 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -566.575205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.575205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076832 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -151.377041 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -557.954778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.488077 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.305 local terms energy: -137.473092 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -498.974029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430797 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -135.533 Base-Backbone interact. energy: 1.377 local terms energy: -135.864520 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.663801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.663801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795165 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.241 local terms energy: -165.359437 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -602.739518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.739518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836357 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.002 local terms energy: -162.589399 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.635 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: 202 Temperature: 1.000000 Total energy: -600.655594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.655594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388497 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.005 local terms energy: -164.408885 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -582.829703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330678 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.238 local terms energy: -157.265976 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -585.953522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226258 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.003 local terms energy: -157.110531 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -565.502622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.762601 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.005 local terms energy: -148.408226 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -565.791756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.791756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242147 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -141.876731 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -557.487586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.487586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.889641 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.001 local terms energy: -144.959885 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -569.396159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.876357 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.000 local terms energy: -150.681301 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.096 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: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -496.057696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.249146 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.186 local terms energy: -131.349214 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -608.275439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.275439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489387 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -175.068 Base-Backbone interact. energy: -0.003 local terms energy: -164.648323 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.177 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: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -608.904689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.343800 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -173.834 Base-Backbone interact. energy: -0.001 local terms energy: -162.416428 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -598.432373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.432373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588901 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.984299 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -591.597112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.597112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.735944 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.002 local terms energy: -153.353125 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.067 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: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -601.739188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034153 (E_RNA) where: Base-Base interactions energy: -449.405 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.001 local terms energy: -154.325108 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -575.478580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.639677 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.003 local terms energy: -151.200560 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -565.419078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.419078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320342 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -157.921 Base-Backbone interact. energy: -0.051 local terms energy: -150.612157 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -567.627971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.627971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664814 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.000 local terms energy: -151.525717 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -551.787931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073991 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.027 local terms energy: -147.224525 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.739 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: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -496.763355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.763355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419966 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -134.016 Base-Backbone interact. energy: 2.685 local terms energy: -134.425856 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -612.400244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.400244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.439595 (E_RNA) where: Base-Base interactions energy: -447.892 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.002 local terms energy: -164.545926 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -51.327 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: 204 Temperature: 0.950000 Total energy: -605.106788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184529 (E_RNA) where: Base-Base interactions energy: -442.786 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.077 local terms energy: -162.321019 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -594.712560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.712560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779516 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -156.167554 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.289 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.995576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.995576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096380 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.133 local terms energy: -159.337922 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -581.292825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616664 (E_RNA) where: Base-Base interactions energy: -435.693 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.002 local terms energy: -145.921915 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.350 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: 204 Temperature: 1.150000 Total energy: -578.384770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455607 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.003 local terms energy: -150.605458 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -574.527743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793013 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -151.256382 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -551.734631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962311 (E_RNA) where: Base-Base interactions energy: -406.497 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.043 local terms energy: -145.422623 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.031 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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -552.024506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.024506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405686 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.001 local terms energy: -140.819006 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.627 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -489.005860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.005860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.833299 (E_RNA) where: Base-Base interactions energy: -358.163 where: short stacking energy: -139.339 Base-Backbone interact. energy: 2.049 local terms energy: -135.719147 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 2.827 (S_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: 205 Temperature: 0.900000 Total energy: -612.437416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.437416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567082 (E_RNA) where: Base-Base interactions energy: -446.416 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.000 local terms energy: -166.150746 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.822 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: 205 Temperature: 0.950000 Total energy: -595.637650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798459 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -169.306 Base-Backbone interact. energy: -0.122 local terms energy: -161.788633 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -51.296 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -595.096359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.367387 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -170.770 Base-Backbone interact. energy: -0.007 local terms energy: -164.912707 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -600.032000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.032000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163111 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -167.963 Base-Backbone interact. energy: -0.023 local terms energy: -167.318637 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.876 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: 205 Temperature: 1.100000 Total energy: -580.556243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.556243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736595 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.005 local terms energy: -160.485786 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -50.744 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -575.980144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230055 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.041 local terms energy: -153.353939 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -46.924 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -584.253730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.253730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384479 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.003 local terms energy: -158.573552 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.887 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -561.081661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.081661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334985 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.001 local terms energy: -142.912229 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -555.242621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.153574 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.018 local terms energy: -151.607649 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.558242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.558242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584139 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.628 local terms energy: -117.881335 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.526575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.526575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526575 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.000 local terms energy: -163.391411 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -51.606 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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -606.473632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.473632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.536696 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -170.982 Base-Backbone interact. energy: -0.000 local terms energy: -167.984591 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -51.227 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -599.514262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.514262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880643 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.001 local terms energy: -168.837313 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.311 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: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -598.942594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.942594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.280309 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.042 local terms energy: -162.111268 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -580.398769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533497 (E_RNA) where: Base-Base interactions energy: -427.742 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.002 local terms energy: -153.573020 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -592.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133783 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.001 local terms energy: -162.915258 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -558.759033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409020 (E_RNA) where: Base-Base interactions energy: -411.959 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.007 local terms energy: -147.443338 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -566.946167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526299 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.043 local terms energy: -151.807550 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -548.020263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.776542 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.003 local terms energy: -143.020939 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -484.647104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981564 (E_RNA) where: Base-Base interactions energy: -346.894 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.254 local terms energy: -140.049891 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -616.278470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.278470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.593635 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.000 local terms energy: -174.329572 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.678745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031421 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.444 local terms energy: -152.381926 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -599.248150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.248150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.662070 (E_RNA) where: Base-Base interactions energy: -441.977 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.002 local terms energy: -157.683640 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.322 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: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -582.257026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.543846 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.001 local terms energy: -164.123981 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.916 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -587.652267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.847532 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.005 local terms energy: -159.689323 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -47.738 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: 207 Temperature: 1.150000 Total energy: -568.133419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.552436 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.057 local terms energy: -148.748814 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -578.152679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869662 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.005 local terms energy: -149.911128 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -547.346578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.346578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703997 (E_RNA) where: Base-Base interactions energy: -405.202 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.001 local terms energy: -144.442927 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -563.403183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.403183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609038 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.250 local terms energy: -144.438153 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -49.464 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -491.954065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.563891 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.946 local terms energy: -113.033593 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -604.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.420160 (E_RNA) where: Base-Base interactions energy: -443.838 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.001 local terms energy: -160.581201 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.448 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -607.121609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.121609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174058 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -168.310 Base-Backbone interact. energy: 0.672 local terms energy: -165.443950 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -594.650925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.750187 (E_RNA) where: Base-Base interactions energy: -442.725 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.005 local terms energy: -152.019763 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -50.814 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: 208 Temperature: 1.050000 Total energy: -596.622187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.622187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688977 (E_RNA) where: Base-Base interactions energy: -438.358 where: short stacking energy: -167.932 Base-Backbone interact. energy: -0.240 local terms energy: -158.091724 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.917 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: 208 Temperature: 1.100000 Total energy: -576.978581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076949 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -168.537 Base-Backbone interact. energy: -0.042 local terms energy: -137.392178 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.860 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: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -577.351075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.351075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619018 (E_RNA) where: Base-Base interactions energy: -425.046 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.572065 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -583.709584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113627 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.122 local terms energy: -161.739211 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.033 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -538.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.480937 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.125 local terms energy: -133.001122 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -566.810889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938038 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -142.015205 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -451.900898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.900898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044201 (E_RNA) where: Base-Base interactions energy: -333.977 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.666 local terms energy: -123.401138 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 6.143 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -602.246904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.246904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450714 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.001 local terms energy: -161.828519 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -606.750757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.797576 (E_RNA) where: Base-Base interactions energy: -442.909 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.002 local terms energy: -163.886662 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -608.391064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.391064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541612 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.004 local terms energy: -172.927502 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.493889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781382 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.208 local terms energy: -149.844092 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.971 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -586.112004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264615 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.292 local terms energy: -152.989091 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -576.910747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.910747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027266 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.002 local terms energy: -148.040793 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -583.348857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615601 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.002 local terms energy: -152.434030 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -50.370 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -559.890680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269147 (E_RNA) where: Base-Base interactions energy: -423.124 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.047 local terms energy: -137.098327 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -538.361620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908889 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.801 local terms energy: -139.078171 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -473.653822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.653822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.654059 (E_RNA) where: Base-Base interactions energy: -358.517 where: short stacking energy: -127.618 Base-Backbone interact. energy: 3.563 local terms energy: -124.868205 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -619.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.987465 (E_RNA) where: Base-Base interactions energy: -455.479 where: short stacking energy: -176.992 Base-Backbone interact. energy: -0.239 local terms energy: -164.269796 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -51.973 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: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -597.916811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.030097 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.239 local terms energy: -157.754441 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -46.424 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: 210 Temperature: 1.000000 Total energy: -605.641219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.641219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.861672 (E_RNA) where: Base-Base interactions energy: -442.498 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.001 local terms energy: -163.363025 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.005246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071804 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.006 local terms energy: -157.653690 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -579.247173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.663664 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.222 local terms energy: -150.559959 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -47.341 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: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -573.514649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035773 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -164.848 Base-Backbone interact. energy: 0.973 local terms energy: -149.596744 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -575.381507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.381507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598942 (E_RNA) where: Base-Base interactions energy: -427.271 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.576 local terms energy: -147.752015 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.827 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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -559.784458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115935 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.003 local terms energy: -149.061327 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -50.085 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: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -486.588783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.588783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.079275 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.475 local terms energy: -115.288054 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -553.376779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133146 (E_RNA) where: Base-Base interactions energy: -404.657 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.001 local terms energy: -150.180136 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.001020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.001020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187880 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.003 local terms energy: -169.977620 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -596.948824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073010 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.010 local terms energy: -163.647097 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -49.761 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -613.019837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.103834 (E_RNA) where: Base-Base interactions energy: -435.545 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.004 local terms energy: -177.555293 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -53.060 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: 211 Temperature: 1.050000 Total energy: -579.532575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.532575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719586 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.052 local terms energy: -151.401527 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -50.370 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -582.069241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.069241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.482922 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.001 local terms energy: -152.836387 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -51.616 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -577.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617631 (E_RNA) where: Base-Base interactions energy: -418.181 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.435101 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -48.617 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -564.564333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050543 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.013 local terms energy: -150.777126 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -563.751139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211164 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.009 local terms energy: -143.029071 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -497.358691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.051880 (E_RNA) where: Base-Base interactions energy: -369.879 where: short stacking energy: -135.387 Base-Backbone interact. energy: 0.865 local terms energy: -130.037978 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -540.497940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.497940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480661 (E_RNA) where: Base-Base interactions energy: -391.563 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.002 local terms energy: -149.915469 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -618.485764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.485764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.712991 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -175.740 Base-Backbone interact. energy: -0.007 local terms energy: -167.923381 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.918701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.918701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984442 (E_RNA) where: Base-Base interactions energy: -452.530 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.044 local terms energy: -151.410714 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -598.596712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.878878 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.163 local terms energy: -167.789847 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -585.748096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.857331 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.010 local terms energy: -153.185180 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -589.653696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.681061 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.169 local terms energy: -153.462965 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -582.240360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362498 (E_RNA) where: Base-Base interactions energy: -435.905 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.001 local terms energy: -147.559293 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -571.342581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.342581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.606490 (E_RNA) where: Base-Base interactions energy: -419.433 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.001 local terms energy: -152.173068 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -49.422 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: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -554.809280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.164323 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.011 local terms energy: -140.218862 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -560.267342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.782183 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.241 local terms energy: -151.288474 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -483.399225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.399225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.900648 (E_RNA) where: Base-Base interactions energy: -363.896 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.760 local terms energy: -119.885418 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.474586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.474586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626795 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.003 local terms energy: -173.336203 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -50.523 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: 213 Temperature: 0.950000 Total energy: -605.250864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.250864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367096 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.415 local terms energy: -173.360877 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.957682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386874 (E_RNA) where: Base-Base interactions energy: -435.152 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.233970 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.232 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: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -594.136526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.542280 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.901699 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -51.282 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: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -585.488231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.488231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.590089 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.245 local terms energy: -147.778948 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -578.484142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.705155 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.279 local terms energy: -151.457582 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -576.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232110 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.003 local terms energy: -145.314292 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -571.570808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609603 (E_RNA) where: Base-Base interactions energy: -432.136 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.006 local terms energy: -140.519118 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -551.987964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.769274 (E_RNA) where: Base-Base interactions energy: -416.790 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.041 local terms energy: -135.938237 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -486.905018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.905018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.512286 (E_RNA) where: Base-Base interactions energy: -359.275 where: short stacking energy: -137.309 Base-Backbone interact. energy: 1.476 local terms energy: -137.713120 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -602.723699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.723699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.798366 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.003 local terms energy: -160.273804 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.714 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: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -603.846603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161023 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.003 local terms energy: -168.328673 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -605.814921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.814921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018850 (E_RNA) where: Base-Base interactions energy: -439.482 where: short stacking energy: -173.832 Base-Backbone interact. energy: -0.365 local terms energy: -166.171318 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -52.080 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450729 (E_RNA) where: Base-Base interactions energy: -432.544 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.002 local terms energy: -154.904848 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -584.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.043257 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.001 local terms energy: -153.948367 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -47.241 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: 214 Temperature: 1.150000 Total energy: -574.760162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054421 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.107 local terms energy: -148.691889 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -49.032 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: 214 Temperature: 1.200000 Total energy: -558.217473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.356231 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.963 local terms energy: -144.987061 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -556.784560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.784560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031465 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.001 local terms energy: -145.367930 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -553.462728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.462728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.938363 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.002 local terms energy: -132.808069 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -490.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910820 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.542 local terms energy: -119.576253 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -618.091590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.091590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.290976 (E_RNA) where: Base-Base interactions energy: -447.435 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.001 local terms energy: -170.855861 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.503496 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.002 local terms energy: -171.917549 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -50.716 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -600.457368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.457368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891064 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.123 local terms energy: -157.657218 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -600.369629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.369629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540159 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.001 local terms energy: -160.274245 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -48.002 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -588.045684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.045684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.375992 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.002 local terms energy: -154.856707 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -562.045340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212155 (E_RNA) where: Base-Base interactions energy: -427.702 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.487 local terms energy: -134.022893 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -48.786 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -573.988863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156257 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.003 local terms energy: -149.003282 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -562.905973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552288 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.001 local terms energy: -139.959336 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -558.976753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.976753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.245974 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -145.218046 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -472.946024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.709017 (E_RNA) where: Base-Base interactions energy: -347.636 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.424 local terms energy: -129.648712 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.301008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.301008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.407048 (E_RNA) where: Base-Base interactions energy: -441.835 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.041 local terms energy: -170.531144 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -592.782901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.782901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.034651 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.044 local terms energy: -159.905097 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -604.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.545882 (E_RNA) where: Base-Base interactions energy: -445.202 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.003 local terms energy: -159.340530 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -600.660077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.660077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893766 (E_RNA) where: Base-Base interactions energy: -439.218 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.002 local terms energy: -161.673090 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -589.004360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287237 (E_RNA) where: Base-Base interactions energy: -428.866 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.412 local terms energy: -160.009223 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -53.355 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: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -579.992552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196117 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -168.255 Base-Backbone interact. energy: 1.061 local terms energy: -146.297503 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -47.064 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -569.262725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.262725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796019 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.002 local terms energy: -155.190768 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -572.130039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.599390 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.014 local terms energy: -155.215117 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -492.238275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.915415 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.427 local terms energy: -124.544255 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -550.424412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.424412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935496 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.122 local terms energy: -140.445939 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -610.693855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908157 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.124 local terms energy: -168.537146 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -51.369 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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -601.652712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.652712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.054010 (E_RNA) where: Base-Base interactions energy: -439.502 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.123 local terms energy: -162.428828 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.057750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.335922 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -167.059 Base-Backbone interact. energy: -0.001 local terms energy: -154.761620 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -596.952221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.302094 (E_RNA) where: Base-Base interactions energy: -434.486 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.050 local terms energy: -162.766284 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -592.055392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.157945 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -156.703541 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.078 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: 217 Temperature: 1.150000 Total energy: -588.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700995 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.006 local terms energy: -160.821959 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -49.786 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -556.424860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667734 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.004 local terms energy: -143.026165 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -560.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612665 (E_RNA) where: Base-Base interactions energy: -415.960 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.004 local terms energy: -144.649195 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -48.552 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: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -489.179493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.179493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.027920 (E_RNA) where: Base-Base interactions energy: -357.851 where: short stacking energy: -127.184 Base-Backbone interact. energy: -0.066 local terms energy: -132.110649 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -554.110636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638163 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.004 local terms energy: -133.109134 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.790339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.790339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242447 (E_RNA) where: Base-Base interactions energy: -450.005 where: short stacking energy: -177.083 Base-Backbone interact. energy: -0.002 local terms energy: -160.235366 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -613.361255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.543492 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.126 local terms energy: -173.681158 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -602.719096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895394 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.281 local terms energy: -163.783152 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -596.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488393 (E_RNA) where: Base-Base interactions energy: -436.394 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.001 local terms energy: -160.092683 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -585.777784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161144 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.004 local terms energy: -161.823052 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -580.062440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.228273 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.003 local terms energy: -154.934664 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -578.572938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693276 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.001 local terms energy: -155.093057 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.766 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: 218 Temperature: 1.250000 Total energy: -558.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347812 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.011 local terms energy: -147.855868 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -562.598571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934565 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -161.448 Base-Backbone interact. energy: -0.802 local terms energy: -141.231868 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -488.765560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.765560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.666474 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.572 local terms energy: -125.158747 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -611.311824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.311824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342907 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.003 local terms energy: -164.536823 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.176657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.176657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543113 (E_RNA) where: Base-Base interactions energy: -439.865 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.135 local terms energy: -163.543717 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.062380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321342 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -162.449279 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.358 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -584.728737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115345 (E_RNA) where: Base-Base interactions energy: -428.502 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.285 local terms energy: -156.328232 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.216 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: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -588.204208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456398 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.004 local terms energy: -159.805093 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.329 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -590.726987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.726987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.853610 (E_RNA) where: Base-Base interactions energy: -425.749 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.101912 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -586.392692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.392692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.779250 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.000 local terms energy: -164.746887 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -555.870505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.870505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.405281 (E_RNA) where: Base-Base interactions energy: -414.468 where: short stacking energy: -157.177 Base-Backbone interact. energy: 1.901 local terms energy: -144.752190 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -547.196356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516837 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -151.615 Base-Backbone interact. energy: -0.242 local terms energy: -143.075279 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -502.970254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062948 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -142.073 Base-Backbone interact. energy: 2.874 local terms energy: -124.673560 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.910313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.910313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.017581 (E_RNA) where: Base-Base interactions energy: -445.725 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.004 local terms energy: -156.416331 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -602.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.096481 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.196264 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.636 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -602.394685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.644918 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -170.615 Base-Backbone interact. energy: -0.281 local terms energy: -157.707212 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -589.471282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.599051 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.124 local terms energy: -153.246300 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -588.387684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.387684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559652 (E_RNA) where: Base-Base interactions energy: -435.161 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.000 local terms energy: -153.397994 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -573.963255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.963255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024951 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.281 local terms energy: -146.389534 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.307 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -572.289933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.289933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634642 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -142.037323 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -556.532321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073000 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.240 local terms energy: -144.679638 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -46.678 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -560.059164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.059164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.589051 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.034 local terms energy: -145.151310 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -502.550451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.550451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.275649 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.391 local terms energy: -124.820275 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -608.354061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.354061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432051 (E_RNA) where: Base-Base interactions energy: -451.450 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.249411 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -613.168574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.182954 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -169.323 Base-Backbone interact. energy: 1.239 local terms energy: -175.058366 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -53.751 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -607.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448972 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.228328 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.389810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.810819 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.009 local terms energy: -152.333046 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -572.123287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427989 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.001 local terms energy: -142.869303 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -572.495453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877437 (E_RNA) where: Base-Base interactions energy: -421.499 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.006 local terms energy: -151.372088 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -47.489 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: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -572.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.236588 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.000 local terms energy: -157.469881 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.178 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -560.877979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562175 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -158.223 Base-Backbone interact. energy: 0.115 local terms energy: -155.811651 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -540.841658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360509 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.707 local terms energy: -132.364674 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.260 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: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -495.046652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.231845 (E_RNA) where: Base-Base interactions energy: -370.938 where: short stacking energy: -136.628 Base-Backbone interact. energy: -1.232 local terms energy: -126.061865 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -620.426572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.426572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.574761 (E_RNA) where: Base-Base interactions energy: -451.690 where: short stacking energy: -180.412 Base-Backbone interact. energy: -0.007 local terms energy: -168.877913 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -52.580 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: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.702702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.702702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.756046 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.004 local terms energy: -161.565943 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.504 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: 222 Temperature: 1.000000 Total energy: -596.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.961514 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.042 local terms energy: -161.659016 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.038 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -591.493134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.036947 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.041 local terms energy: -156.304927 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -590.450380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.450380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.706875 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.299 local terms energy: -164.423264 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.792695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.792695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991229 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.290 local terms energy: -146.860353 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -563.928925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351931 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.123 local terms energy: -152.333540 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -566.109149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680571 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.044 local terms energy: -152.493705 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -522.194917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.194917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.786009 (E_RNA) where: Base-Base interactions energy: -399.622 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.639 local terms energy: -122.525691 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -509.331050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.331050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.327764 (E_RNA) where: Base-Base interactions energy: -377.983 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.268 local terms energy: -132.612716 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.664075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.664075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.721308 (E_RNA) where: Base-Base interactions energy: -449.172 where: short stacking energy: -174.421 Base-Backbone interact. energy: -0.041 local terms energy: -165.508261 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -52.281 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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -606.711245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.994958 (E_RNA) where: Base-Base interactions energy: -447.553 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.010 local terms energy: -160.037993 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.347887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.728974 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.218 local terms energy: -157.648141 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.094 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.470172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.470172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040849 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.041 local terms energy: -162.680600 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.135 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: 223 Temperature: 1.100000 Total energy: -582.092060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.092060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.276882 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.024 local terms energy: -149.751913 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -575.131761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.131761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.685296 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.006 local terms energy: -151.626651 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -49.278 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: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -573.414660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.500328 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.004 local terms energy: -148.684224 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -49.692 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: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -559.611011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.847107 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.221 local terms energy: -151.822117 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -514.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281588 (E_RNA) where: Base-Base interactions energy: -384.032 where: short stacking energy: -140.130 Base-Backbone interact. energy: 1.163 local terms energy: -132.412442 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -535.868443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475055 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.041 local terms energy: -131.990966 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.538456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.538456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611233 (E_RNA) where: Base-Base interactions energy: -440.627 where: short stacking energy: -174.697 Base-Backbone interact. energy: -0.158 local terms energy: -167.820550 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -608.432390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580133 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.330 local terms energy: -154.759767 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -600.563778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622054 (E_RNA) where: Base-Base interactions energy: -443.540 where: short stacking energy: -167.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.080830 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -47.726 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: 224 Temperature: 1.050000 Total energy: -600.790698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.790698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.951952 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.008 local terms energy: -165.784465 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -52.026 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: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -575.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.467682 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.412 local terms energy: -156.139731 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -579.578695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235662 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.173 local terms energy: -157.510569 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -564.945334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222080 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.007 local terms energy: -148.173149 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -563.635377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350694 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.031 local terms energy: -146.584356 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -541.953243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504601 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.222 local terms energy: -129.643174 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -43.168 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -484.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023107 (E_RNA) where: Base-Base interactions energy: -361.500 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.981 local terms energy: -124.542369 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.370048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.370048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.487167 (E_RNA) where: Base-Base interactions energy: -445.291 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.001 local terms energy: -165.924079 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -604.505512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.982265 (E_RNA) where: Base-Base interactions energy: -440.626 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.354789 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -596.044695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291622 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -170.065 Base-Backbone interact. energy: -0.001 local terms energy: -160.941226 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.080 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -589.054003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.054003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315201 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.156 local terms energy: -159.441731 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.412295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.412295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821768 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.400 local terms energy: -150.591064 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -47.810 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -575.479171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.744813 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -164.051 Base-Backbone interact. energy: -0.001 local terms energy: -148.186412 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -571.904205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.904205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285625 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.001 local terms energy: -150.016787 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -575.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824308 (E_RNA) where: Base-Base interactions energy: -411.128 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.001 local terms energy: -164.695723 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -543.487681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.487681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816015 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.003 local terms energy: -135.634202 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -516.185113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429216 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -140.098 Base-Backbone interact. energy: 0.109 local terms energy: -127.368575 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.134 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: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949478 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.002 local terms energy: -159.864357 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.448 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -608.791337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.791337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.023686 (E_RNA) where: Base-Base interactions energy: -441.387 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.001 local terms energy: -167.635520 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.910 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.335041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403176 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.001 local terms energy: -158.750664 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.472 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.267073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556318 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.001 local terms energy: -163.973360 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -577.710930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.380696 (E_RNA) where: Base-Base interactions energy: -423.281 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.039 local terms energy: -155.060747 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -565.997964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222562 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.000 local terms energy: -139.928689 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -45.644 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -572.893003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.131517 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.414 local terms energy: -142.137177 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -577.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625953 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.003 local terms energy: -141.127089 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -49.947 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: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -509.626105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.626105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.358907 (E_RNA) where: Base-Base interactions energy: -374.315 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.218 local terms energy: -135.826005 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -526.361422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.625697 (E_RNA) where: Base-Base interactions energy: -387.241 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.017 local terms energy: -140.604021 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.817266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.021105 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.150613 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.776091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875465 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -176.562 Base-Backbone interact. energy: -0.002 local terms energy: -160.970193 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -599.214485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.572958 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.267542 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -598.479406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.479406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.659134 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.006 local terms energy: -162.146452 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.764 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: 227 Temperature: 1.100000 Total energy: -583.636055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.807248 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.042 local terms energy: -161.692251 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.880 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -566.345385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921997 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.001 local terms energy: -151.284118 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -568.302523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.733728 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.284 local terms energy: -148.912313 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.356 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: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -575.513271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.513271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959284 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.002 local terms energy: -146.567565 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -50.797 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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -488.480607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.480607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.413388 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -136.702 Base-Backbone interact. energy: 0.461 local terms energy: -122.071067 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -534.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831654 (E_RNA) where: Base-Base interactions energy: -401.668 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.280 local terms energy: -132.883379 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -48.418 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.134555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.134555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.519548 (E_RNA) where: Base-Base interactions energy: -442.150 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.000 local terms energy: -166.369001 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -50.297 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -611.085486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.183116 (E_RNA) where: Base-Base interactions energy: -443.530 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.001 local terms energy: -167.651985 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -52.860 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -598.612111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.612111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854820 (E_RNA) where: Base-Base interactions energy: -444.484 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.292 local terms energy: -154.500220 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -598.066462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.066462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.265085 (E_RNA) where: Base-Base interactions energy: -432.267 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.394 local terms energy: -165.604308 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -582.055052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.055052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208721 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.001 local terms energy: -155.916340 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -581.410649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.410649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805486 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.008 local terms energy: -150.391858 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -585.006256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.169125 (E_RNA) where: Base-Base interactions energy: -426.056 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.870248 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -567.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448337 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.008 local terms energy: -149.744302 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.704 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -553.451124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.836113 (E_RNA) where: Base-Base interactions energy: -423.464 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.004 local terms energy: -130.367566 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -512.510538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.510538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134885 (E_RNA) where: Base-Base interactions energy: -391.313 where: short stacking energy: -141.459 Base-Backbone interact. energy: -1.458 local terms energy: -120.364301 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -616.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467238 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -172.103 Base-Backbone interact. energy: -0.001 local terms energy: -166.182064 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -605.883679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.136438 (E_RNA) where: Base-Base interactions energy: -446.522 where: short stacking energy: -172.934 Base-Backbone interact. energy: -0.158 local terms energy: -159.806353 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -589.660826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969967 (E_RNA) where: Base-Base interactions energy: -431.446 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.280 local terms energy: -158.243961 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.175103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.175103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428062 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.042 local terms energy: -156.807136 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -579.658457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097834 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -163.271 Base-Backbone interact. energy: -0.003 local terms energy: -154.387611 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -587.059320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.059320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.521247 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.003 local terms energy: -157.124494 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -567.173864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335022 (E_RNA) where: Base-Base interactions energy: -410.170 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.009 local terms energy: -157.155070 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -569.474941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842743 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.195 local terms energy: -159.103341 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -553.342887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.948103 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -150.768 Base-Backbone interact. energy: -0.054 local terms energy: -144.730600 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -503.019248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026277 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -139.836 Base-Backbone interact. energy: 3.027 local terms energy: -127.044338 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 1.007 (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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -611.613720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.613720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.637349 (E_RNA) where: Base-Base interactions energy: -447.068 where: short stacking energy: -174.999 Base-Backbone interact. energy: -0.165 local terms energy: -164.809953 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -607.036271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.036271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.152248 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -174.779 Base-Backbone interact. energy: -0.006 local terms energy: -164.048650 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -596.399825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697652 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.279 local terms energy: -165.704371 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -588.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130408 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.001 local terms energy: -157.183443 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.724141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.207907 (E_RNA) where: Base-Base interactions energy: -436.049 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.158 local terms energy: -143.001857 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -583.018482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158337 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.000 local terms energy: -145.723402 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -574.483088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.483088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.856718 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.003 local terms energy: -154.345150 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -568.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.224063 (E_RNA) where: Base-Base interactions energy: -416.160 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.010 local terms energy: -153.053250 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -560.415250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598958 (E_RNA) where: Base-Base interactions energy: -423.506 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.294 local terms energy: -136.799155 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -498.352652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.352652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248634 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.723 local terms energy: -134.523958 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 1.896 (S_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: 231 Temperature: 0.900000 Total energy: -610.464509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.464509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942411 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -176.909 Base-Backbone interact. energy: -0.282 local terms energy: -164.765530 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -610.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383388 (E_RNA) where: Base-Base interactions energy: -446.846 where: short stacking energy: -170.126 Base-Backbone interact. energy: -0.000 local terms energy: -163.536883 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -604.247681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.247681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537594 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.001 local terms energy: -160.597329 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -583.289440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.622553 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.161 local terms energy: -154.511730 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -584.329738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.563096 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -156.330 Base-Backbone interact. energy: -0.291 local terms energy: -162.867132 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.204 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: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -575.890838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.890838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001747 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.002 local terms energy: -151.922882 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -573.307694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.307694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843252 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.002 local terms energy: -142.478128 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -562.718674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.718674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795658 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.001 local terms energy: -137.220886 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -47.187 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: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -551.642807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611194 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.487 local terms energy: -153.343809 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -496.650410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.650410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.549198 (E_RNA) where: Base-Base interactions energy: -365.717 where: short stacking energy: -137.400 Base-Backbone interact. energy: -0.974 local terms energy: -130.858621 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -610.433105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.433105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657511 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -167.909 Base-Backbone interact. energy: -0.001 local terms energy: -168.647578 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -609.721174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.721174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.811015 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.002 local terms energy: -164.706810 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.020 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -601.189978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.189978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.370486 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -166.000 Base-Backbone interact. energy: -0.001 local terms energy: -161.066986 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.673 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: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -581.965982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116818 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.142 local terms energy: -148.424567 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.480 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -583.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258956 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -154.406427 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -584.244820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716872 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.000 local terms energy: -161.178865 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -571.947001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272699 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.001 local terms energy: -145.482289 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -559.641142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114878 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.006 local terms energy: -142.497838 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -46.680 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: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -554.406956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.406956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825879 (E_RNA) where: Base-Base interactions energy: -430.030 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.249 local terms energy: -124.547405 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -500.970199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200094 (E_RNA) where: Base-Base interactions energy: -366.330 where: short stacking energy: -137.443 Base-Backbone interact. energy: 3.802 local terms energy: -139.672756 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: 1.230 (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: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -608.662123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.662123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022812 (E_RNA) where: Base-Base interactions energy: -446.169 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.198 local terms energy: -162.655843 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.207 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: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -606.219672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.417685 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.577 local terms energy: -171.622021 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.509 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -601.680365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.680365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011013 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.041 local terms energy: -164.935803 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.136 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -590.009009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.009009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268505 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.240 local terms energy: -167.243063 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -574.190119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268960 (E_RNA) where: Base-Base interactions energy: -426.178 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.007 local terms energy: -148.083818 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -50.432 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -576.675097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003308 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.007 local terms energy: -151.943086 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -576.774720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850027 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.003 local terms energy: -151.351117 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -48.691 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: 233 Temperature: 1.250000 Total energy: -566.826668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.826668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046076 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.019 local terms energy: -152.530434 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.983 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -561.270164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.270164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943621 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -156.493 Base-Backbone interact. energy: 0.675 local terms energy: -148.556849 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -490.310127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.310127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617684 (E_RNA) where: Base-Base interactions energy: -366.932 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.730 local terms energy: -122.956373 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.563337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.563337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904001 (E_RNA) where: Base-Base interactions energy: -433.677 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.001 local terms energy: -176.226256 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.668059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939156 (E_RNA) where: Base-Base interactions energy: -447.980 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.002 local terms energy: -152.106885 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -598.227058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.298099 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.046 local terms energy: -163.248433 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -585.227908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.392682 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.163 local terms energy: -149.939395 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.073 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: 234 Temperature: 1.100000 Total energy: -587.782607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042506 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.162 local terms energy: -151.021588 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -573.256047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.256047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.491317 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.011 local terms energy: -143.529551 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -576.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393000 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.000 local terms energy: -155.639443 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -556.275993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.464786 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.006 local terms energy: -149.079253 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -51.193 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: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -561.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.420779 (E_RNA) where: Base-Base interactions energy: -418.557 where: short stacking energy: -162.344 Base-Backbone interact. energy: 0.714 local terms energy: -144.577444 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -490.127040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.127040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803621 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.635 local terms energy: -127.680411 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -616.800266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.800266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.854263 (E_RNA) where: Base-Base interactions energy: -455.767 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.123 local terms energy: -160.964386 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.600 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: 235 Temperature: 0.950000 Total energy: -602.852603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957757 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -173.360 Base-Backbone interact. energy: -0.168 local terms energy: -162.354651 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -602.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424121 (E_RNA) where: Base-Base interactions energy: -448.885 where: short stacking energy: -168.855 Base-Backbone interact. energy: -0.294 local terms energy: -153.748696 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -598.186822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.278401 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -158.379945 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.973409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492418 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.335 local terms energy: -155.492349 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -578.651432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.651432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736731 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.003 local terms energy: -138.494145 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -574.079511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.079511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297766 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.005 local terms energy: -148.381476 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -571.460105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.460105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801787 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.010 local terms energy: -152.611743 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -550.137057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.137057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.903903 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.003 local terms energy: -141.380892 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -480.787056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.787056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519289 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -131.729 Base-Backbone interact. energy: -1.087 local terms energy: -126.817663 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.732 (S_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: 236 Temperature: 0.900000 Total energy: -612.089329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.089329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297278 (E_RNA) where: Base-Base interactions energy: -450.674 where: short stacking energy: -175.357 Base-Backbone interact. energy: -0.245 local terms energy: -161.378787 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.629 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901859 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.019 local terms energy: -164.101466 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.481 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -601.100693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.100693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229633 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.005 local terms energy: -152.425987 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -602.540729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.540729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.606068 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.001 local terms energy: -162.153646 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -52.688 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -587.795896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.795896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367275 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.280 local terms energy: -153.746618 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.833 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: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -581.263992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401183 (E_RNA) where: Base-Base interactions energy: -440.336 where: short stacking energy: -170.864 Base-Backbone interact. energy: -0.006 local terms energy: -141.296112 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -581.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035576 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -163.172 Base-Backbone interact. energy: 0.355 local terms energy: -157.135367 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -562.420897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.420897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264714 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.289 local terms energy: -146.760657 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -550.721461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.721461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152585 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.334 local terms energy: -136.393410 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -492.664389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.664389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215903 (E_RNA) where: Base-Base interactions energy: -368.411 where: short stacking energy: -134.443 Base-Backbone interact. energy: -0.693 local terms energy: -125.112468 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.552 (S_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: 237 Temperature: 0.900000 Total energy: -610.422621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.506184 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -169.175936 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.193 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.242024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.600883 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.004 local terms energy: -165.958516 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -49.763 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: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.010624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.010624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060841 (E_RNA) where: Base-Base interactions energy: -432.891 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -167.169238 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -594.798950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.798950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955978 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.045 local terms energy: -160.874449 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -592.764538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.764538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.352321 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.704 local terms energy: -158.378939 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -586.727513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.727513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205202 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.003 local terms energy: -159.773102 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.844 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -581.910006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.910006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241222 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.010 local terms energy: -144.059832 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -50.728 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -560.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078731 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.015 local terms energy: -148.506208 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -547.528317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.528317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786564 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.004 local terms energy: -134.496931 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -502.395923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282053 (E_RNA) where: Base-Base interactions energy: -375.135 where: short stacking energy: -141.053 Base-Backbone interact. energy: 4.161 local terms energy: -132.308161 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678397 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.011 local terms energy: -163.264158 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -606.750055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.750055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.785792 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.122 local terms energy: -170.125758 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -603.209248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.310909 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.082 local terms energy: -167.789547 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -50.728 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -593.581704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.581704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227245 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.002 local terms energy: -164.644215 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -593.056719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.176081 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.001 local terms energy: -152.839934 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -49.109 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: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.546046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.587471 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.002 local terms energy: -145.843602 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -567.249692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.249692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555890 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.004 local terms energy: -151.838294 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.308 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -576.923447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272965 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.000 local terms energy: -156.730910 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -51.761 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -560.053852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184041 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.281 local terms energy: -149.187411 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -48.323 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: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -489.363686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.363686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.074278 (E_RNA) where: Base-Base interactions energy: -359.581 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.979 local terms energy: -129.513950 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.023574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.233625 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.000 local terms energy: -160.804837 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -603.029205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324395 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.238 local terms energy: -164.927296 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.824 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -602.188743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335401 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -172.180 Base-Backbone interact. energy: -0.000 local terms energy: -155.555328 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -596.720131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938363 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.000 local terms energy: -162.579018 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -582.254023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.254023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400033 (E_RNA) where: Base-Base interactions energy: -424.410 where: short stacking energy: -162.447 Base-Backbone interact. energy: -0.001 local terms energy: -158.065866 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -566.593672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.593672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.770315 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.019 local terms energy: -143.901192 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -45.807 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: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -566.077858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.275972 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.001 local terms energy: -143.787483 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -570.083893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223941 (E_RNA) where: Base-Base interactions energy: -419.432 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.001 local terms energy: -150.791225 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -575.102354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880256 (E_RNA) where: Base-Base interactions energy: -421.867 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.258 local terms energy: -153.755570 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -496.957024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.426840 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -132.520 Base-Backbone interact. energy: 3.793 local terms energy: -138.215089 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.470 (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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.993985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116469 (E_RNA) where: Base-Base interactions energy: -447.998 where: short stacking energy: -176.746 Base-Backbone interact. energy: -0.001 local terms energy: -163.117786 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.737 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: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -608.356767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.356767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.424472 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -174.457 Base-Backbone interact. energy: -0.003 local terms energy: -156.779042 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.832353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986943 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.004 local terms energy: -156.749876 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939951 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.280 local terms energy: -153.586829 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.990 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: 240 Temperature: 1.100000 Total energy: -588.786007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.786007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993368 (E_RNA) where: Base-Base interactions energy: -431.028 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.002 local terms energy: -157.963651 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.827399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.827399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242529 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.007 local terms energy: -140.851087 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -46.483 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: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.608202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.608202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.835803 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.588 local terms energy: -146.550855 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.862 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: 240 Temperature: 1.250000 Total energy: -560.252947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.252947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717300 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.632 local terms energy: -144.658295 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -515.969755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.969755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.497310 (E_RNA) where: Base-Base interactions energy: -379.129 where: short stacking energy: -143.714 Base-Backbone interact. energy: 2.444 local terms energy: -139.812518 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -550.398544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.398544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.782131 (E_RNA) where: Base-Base interactions energy: -420.344 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.013 local terms energy: -130.425205 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.136274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.300392 (E_RNA) where: Base-Base interactions energy: -445.594 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.000 local terms energy: -164.705882 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.503 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -603.839111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.839111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999140 (E_RNA) where: Base-Base interactions energy: -441.907 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.002 local terms energy: -162.090122 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -599.285512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827553 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.000 local terms energy: -164.910111 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -588.336558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734622 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.002 local terms energy: -159.236270 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -595.955968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.057572 (E_RNA) where: Base-Base interactions energy: -433.927 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.001 local terms energy: -162.130188 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.094 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: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -575.404811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686982 (E_RNA) where: Base-Base interactions energy: -430.009 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -145.676400 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.364 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: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -555.760212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046435 (E_RNA) where: Base-Base interactions energy: -424.950 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.004 local terms energy: -131.092452 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -568.239755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.310364 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.001 local terms energy: -141.644929 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.221 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: 241 Temperature: 1.300000 Total energy: -493.975783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.222659 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -132.953 Base-Backbone interact. energy: 3.447 local terms energy: -125.696825 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -547.624747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076658 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.002 local terms energy: -135.648143 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.423417 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.046 local terms energy: -177.240622 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -606.243313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.365892 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.001 local terms energy: -164.995573 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -48.403 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -596.385633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.385633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635367 (E_RNA) where: Base-Base interactions energy: -442.690 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.289 local terms energy: -153.656023 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -585.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344677 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.471 local terms energy: -154.769993 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.113132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527169 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.009 local terms energy: -147.844966 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -46.334 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: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -581.829200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532575 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.290 local terms energy: -160.083490 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -565.717560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.717560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207193 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.008 local terms energy: -149.017507 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -566.452378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705505 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.002 local terms energy: -145.744241 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -550.480099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785832 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.000 local terms energy: -141.249554 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -477.669452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.669452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.406543 (E_RNA) where: Base-Base interactions energy: -342.466 where: short stacking energy: -129.211 Base-Backbone interact. energy: 1.264 local terms energy: -142.204997 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 5.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -607.103524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451520 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -175.356 Base-Backbone interact. energy: -0.016 local terms energy: -160.294702 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -603.398224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489508 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.174 local terms energy: -162.975277 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.204 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: 243 Temperature: 1.000000 Total energy: -598.193350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.193350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.526645 (E_RNA) where: Base-Base interactions energy: -435.457 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.000 local terms energy: -163.069914 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.365048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.365048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397779 (E_RNA) where: Base-Base interactions energy: -431.714 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.122 local terms energy: -156.206067 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.202587 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.001 local terms energy: -151.444216 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -574.959116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.959116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269519 (E_RNA) where: Base-Base interactions energy: -429.313 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.166 local terms energy: -145.790811 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.343085 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -152.179087 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -545.117649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.117649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.406022 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.010 local terms energy: -122.111932 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -559.676515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.523971 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -151.853 Base-Backbone interact. energy: -0.000 local terms energy: -154.731765 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -468.992552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.992552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851542 (E_RNA) where: Base-Base interactions energy: -349.073 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.311 local terms energy: -122.466769 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -616.382001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.382001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.820846 (E_RNA) where: Base-Base interactions energy: -449.217 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.000 local terms energy: -167.603548 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -606.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020668 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.000 local terms energy: -165.159286 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -51.983 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -598.110083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.110083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256311 (E_RNA) where: Base-Base interactions energy: -444.110 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.059 local terms energy: -154.087919 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.380 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: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -596.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918683 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.008 local terms energy: -163.241935 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -588.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975198 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.009 local terms energy: -159.542394 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -576.680936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.160947 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -162.465 Base-Backbone interact. energy: -0.004 local terms energy: -154.917713 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.403132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869580 (E_RNA) where: Base-Base interactions energy: -410.917 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.048 local terms energy: -151.904487 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -563.283922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509956 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.459 local terms energy: -150.401542 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.694 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -559.484958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.864972 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.052 local terms energy: -140.655279 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -492.608948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.608948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.919638 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -131.591 Base-Backbone interact. energy: -0.394 local terms energy: -120.509232 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 3.311 (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: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -615.088203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.088203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.428736 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -173.438 Base-Backbone interact. energy: -0.031 local terms energy: -171.992482 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -594.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.428142 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -158.162486 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -605.642126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.642126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761071 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -175.592 Base-Backbone interact. energy: -0.001 local terms energy: -162.939002 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -591.689125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.188030 (E_RNA) where: Base-Base interactions energy: -428.614 where: short stacking energy: -167.858 Base-Backbone interact. energy: 0.351 local terms energy: -163.925049 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -584.623824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.623824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826045 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.076 local terms energy: -154.261246 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -578.458190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.947497 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -168.543 Base-Backbone interact. energy: -0.044 local terms energy: -146.460230 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -567.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063117 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.019 local terms energy: -149.122478 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.359 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -580.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011144 (E_RNA) where: Base-Base interactions energy: -430.753 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.001 local terms energy: -150.257588 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.354 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -567.653252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.653252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.048169 (E_RNA) where: Base-Base interactions energy: -417.710 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.010 local terms energy: -150.327834 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -501.081064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.081064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.101747 (E_RNA) where: Base-Base interactions energy: -368.447 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.725 local terms energy: -134.379697 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -610.317729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.317729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.826341 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.001 local terms energy: -168.438198 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -605.436667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.436667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.591380 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.239 local terms energy: -164.091343 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409267 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.003 local terms energy: -160.290236 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.903 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: 246 Temperature: 1.050000 Total energy: -592.075634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.075634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.435034 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.006 local terms energy: -158.842906 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -575.098939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410622 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.005 local terms energy: -148.994172 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -595.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159234 (E_RNA) where: Base-Base interactions energy: -430.082 where: short stacking energy: -168.880 Base-Backbone interact. energy: -0.021 local terms energy: -166.055905 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.876 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: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -563.776027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.776027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.269349 (E_RNA) where: Base-Base interactions energy: -414.926 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.001 local terms energy: -149.341639 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -576.620731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787888 (E_RNA) where: Base-Base interactions energy: -417.495 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.001 local terms energy: -159.291786 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -560.102906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391134 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.001 local terms energy: -135.464075 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -482.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.459729 (E_RNA) where: Base-Base interactions energy: -357.812 where: short stacking energy: -129.667 Base-Backbone interact. energy: -1.374 local terms energy: -128.273505 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -610.073116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.073116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568104 (E_RNA) where: Base-Base interactions energy: -441.895 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.002 local terms energy: -168.776740 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.560217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.928124 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.044 local terms energy: -158.740094 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.175 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.374442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.374442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598270 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.414 local terms energy: -162.937733 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -595.793457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.793457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.046270 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.243 local terms energy: -152.038420 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -590.579170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.579170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.825372 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -162.986242 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -49.812 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: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -569.175802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587860 (E_RNA) where: Base-Base interactions energy: -418.542 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.004 local terms energy: -151.041968 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -565.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.898639 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -154.148 Base-Backbone interact. energy: -0.123 local terms energy: -157.589574 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -562.880716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.880716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.277085 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.010 local terms energy: -145.366659 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -547.507700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275260 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.005 local terms energy: -143.929677 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -495.596644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.348093 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -133.674 Base-Backbone interact. energy: -0.777 local terms energy: -131.347115 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.751 (S_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: 248 Temperature: 0.900000 Total energy: -611.248960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.248960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.357427 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.082768 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.995300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.995300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111728 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.017 local terms energy: -158.679709 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -605.171538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.462000 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.827 local terms energy: -161.873100 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -595.069656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255773 (E_RNA) where: Base-Base interactions energy: -434.472 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.045 local terms energy: -160.739082 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -570.867924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410724 (E_RNA) where: Base-Base interactions energy: -427.008 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.002 local terms energy: -144.400319 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -582.387735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638124 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -151.208995 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -47.133 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.589842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023778 (E_RNA) where: Base-Base interactions energy: -424.768 where: short stacking energy: -164.148 Base-Backbone interact. energy: 0.107 local terms energy: -150.375737 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -576.676701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.961380 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.001 local terms energy: -152.683006 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -552.871141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.871141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.253604 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -159.266 Base-Backbone interact. energy: -0.009 local terms energy: -141.096684 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -475.121573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.121573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.929350 (E_RNA) where: Base-Base interactions energy: -360.173 where: short stacking energy: -135.750 Base-Backbone interact. energy: 4.209 local terms energy: -121.964688 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.808 (S_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: 249 Temperature: 0.900000 Total energy: -608.193636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.207602 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.002 local terms energy: -157.346993 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.790871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941905 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.004 local terms energy: -160.468929 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.820 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: 249 Temperature: 1.000000 Total energy: -593.499703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692243 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.002 local terms energy: -159.521022 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.350755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614355 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.002 local terms energy: -159.154467 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -595.413441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587322 (E_RNA) where: Base-Base interactions energy: -434.449 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.042 local terms energy: -161.095705 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -583.647396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015024 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.001 local terms energy: -156.347013 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -564.294017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.294017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925310 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.010 local terms energy: -134.968774 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -569.667908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.667908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756215 (E_RNA) where: Base-Base interactions energy: -427.512 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.011 local terms energy: -142.233537 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.966 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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -551.640660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935189 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.004 local terms energy: -145.933947 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -46.866 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: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -480.511973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.511973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.958794 (E_RNA) where: Base-Base interactions energy: -355.217 where: short stacking energy: -132.637 Base-Backbone interact. energy: -0.334 local terms energy: -129.408158 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -615.611769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.611769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847365 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.001 local terms energy: -169.103176 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -607.003513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.003513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.112036 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.124 local terms energy: -164.190582 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -600.842047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906783 (E_RNA) where: Base-Base interactions energy: -440.726 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.007 local terms energy: -160.174440 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.168 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -591.008129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.291096 (E_RNA) where: Base-Base interactions energy: -445.681 where: short stacking energy: -170.816 Base-Backbone interact. energy: 0.160 local terms energy: -145.770355 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -50.429 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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -587.757030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.757030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373418 (E_RNA) where: Base-Base interactions energy: -435.141 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.280 local terms energy: -152.952922 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -574.725904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129692 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.268739 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -48.368 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: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.435111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.435111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.686730 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.013 local terms energy: -149.162127 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.567 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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -562.271678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.271678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.849860 (E_RNA) where: Base-Base interactions energy: -415.789 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.579 local terms energy: -146.481464 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -560.428373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.781991 (E_RNA) where: Base-Base interactions energy: -422.722 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.005 local terms energy: -138.055075 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.728 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -478.561231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.561231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.456931 (E_RNA) where: Base-Base interactions energy: -360.217 where: short stacking energy: -140.175 Base-Backbone interact. energy: -0.088 local terms energy: -122.151500 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.970835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084174 (E_RNA) where: Base-Base interactions energy: -445.199 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.577 local terms energy: -161.294165 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.109023 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -171.603 Base-Backbone interact. energy: -0.000 local terms energy: -162.925264 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -52.065 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -602.008031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.135785 (E_RNA) where: Base-Base interactions energy: -437.888 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.079 local terms energy: -164.169107 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -585.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.528473 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.002 local terms energy: -156.586970 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -49.167 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: 251 Temperature: 1.100000 Total energy: -588.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058973 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.135 local terms energy: -158.096437 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -49.832 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -576.161348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.481328 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.000 local terms energy: -157.850873 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -49.477 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -572.655963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234788 (E_RNA) where: Base-Base interactions energy: -420.585 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.002 local terms energy: -153.058587 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -570.374291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533831 (E_RNA) where: Base-Base interactions energy: -429.125 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -141.407084 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.368 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -553.638395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792091 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.127 local terms energy: -135.310960 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -468.567369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.567369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.097168 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.580 local terms energy: -128.620912 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.258395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.258395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.369947 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.435 local terms energy: -167.052681 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -597.863480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297859 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -168.373 Base-Backbone interact. energy: -0.470 local terms energy: -164.208668 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -606.563057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813847 (E_RNA) where: Base-Base interactions energy: -439.827 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.000 local terms energy: -166.986633 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.121 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -588.569123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.149837 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -170.665 Base-Backbone interact. energy: -0.002 local terms energy: -155.997081 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -584.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.350485 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.280 local terms energy: -147.305365 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.646496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.280049 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.009 local terms energy: -146.291946 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -547.024030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.024030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.366633 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -157.480 Base-Backbone interact. energy: 0.271 local terms energy: -132.574916 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -44.050 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: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -568.403731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126975 (E_RNA) where: Base-Base interactions energy: -411.275 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.267 local terms energy: -157.585226 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -553.717519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.717519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328618 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.002 local terms energy: -143.961195 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -491.466216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.466216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.797886 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.205 local terms energy: -121.234764 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.629309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.688109 (E_RNA) where: Base-Base interactions energy: -446.293 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.001 local terms energy: -160.393287 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -597.465550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.518148 (E_RNA) where: Base-Base interactions energy: -447.090 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.159 local terms energy: -153.111150 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -596.667974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.667974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997460 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.041 local terms energy: -168.267451 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.975005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.422552 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.216 local terms energy: -160.397327 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -589.538961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.538961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879059 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.111 local terms energy: -154.926423 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -50.447 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -579.796514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.796514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160996 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.024 local terms energy: -148.097206 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.210 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -559.278816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668175 (E_RNA) where: Base-Base interactions energy: -424.230 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.012 local terms energy: -135.426066 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -566.508615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866537 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.236 local terms energy: -144.444995 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -553.129893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.129893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740123 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.044 local terms energy: -136.218923 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -493.929623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.929623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.647538 (E_RNA) where: Base-Base interactions energy: -370.054 where: short stacking energy: -134.019 Base-Backbone interact. energy: -0.215 local terms energy: -126.378489 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 2.718 (S_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: 254 Temperature: 0.900000 Total energy: -608.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.751499 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.002 local terms energy: -164.964383 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -596.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.423372 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -157.907432 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -595.471975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111012 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.163 local terms energy: -156.648993 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -593.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.464351 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.011 local terms energy: -149.997468 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -575.884642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.884642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093246 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.006 local terms energy: -145.939466 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -577.135655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.135655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267184 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.247 local terms energy: -151.015526 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -51.212 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: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -562.411781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775950 (E_RNA) where: Base-Base interactions energy: -418.018 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.002 local terms energy: -144.755575 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -48.885 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: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -567.386389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627188 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.001 local terms energy: -144.416673 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -552.306423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.306423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.188052 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.043 local terms energy: -148.977527 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -471.277219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.277219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.672495 (E_RNA) where: Base-Base interactions energy: -348.965 where: short stacking energy: -126.292 Base-Backbone interact. energy: -0.602 local terms energy: -125.104827 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.482034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686187 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -173.093130 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -604.785361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.785361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949606 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -160.947016 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -50.650 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.183767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.322416 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.413 local terms energy: -157.190719 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -579.682400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.682400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137743 (E_RNA) where: Base-Base interactions energy: -430.708 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.001 local terms energy: -149.429364 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -592.962623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168490 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.000 local terms energy: -159.805717 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.357 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: 255 Temperature: 1.150000 Total energy: -572.478362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.478362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584911 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.002 local terms energy: -146.818840 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.953 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -563.176358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.176358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413576 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.084 local terms energy: -144.056540 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -51.107 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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -568.293641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.293641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681030 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.000 local terms energy: -159.224583 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -50.493 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -561.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921299 (E_RNA) where: Base-Base interactions energy: -410.780 where: short stacking energy: -154.749 Base-Backbone interact. energy: 0.106 local terms energy: -151.247438 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.510 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: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -469.199739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.199739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136972 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -133.019 Base-Backbone interact. energy: 0.995 local terms energy: -117.342601 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.982842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.116985 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -174.591 Base-Backbone interact. energy: -0.001 local terms energy: -167.628976 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -606.797683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.797683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129627 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.000 local terms energy: -165.543141 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -51.967 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -604.329949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.329949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.632862 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.001 local terms energy: -172.495301 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.413293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449338 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.001 local terms energy: -150.809052 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -583.008676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.008676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668457 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.293 local terms energy: -149.951555 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -578.878551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.878551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.403068 (E_RNA) where: Base-Base interactions energy: -434.464 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.125 local terms energy: -144.813710 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -562.054968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037956 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.133 local terms energy: -147.742222 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -569.360425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614469 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -159.093 Base-Backbone interact. energy: 3.105 local terms energy: -146.132552 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.578 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: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -543.530067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311728 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.240 local terms energy: -136.181601 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -469.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133645 (E_RNA) where: Base-Base interactions energy: -353.552 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.210 local terms energy: -119.372301 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -610.347072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.347072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586769 (E_RNA) where: Base-Base interactions energy: -443.467 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.013 local terms energy: -167.106887 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.450 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -609.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281805 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.000 local terms energy: -163.881889 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -52.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.732295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984941 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.002 local terms energy: -156.441418 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -585.843571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018732 (E_RNA) where: Base-Base interactions energy: -442.115 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.170593 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.591611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310326 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.008 local terms energy: -147.470649 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -582.659174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876715 (E_RNA) where: Base-Base interactions energy: -433.239 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.042 local terms energy: -149.595742 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.394410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.394410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.547423 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.000 local terms energy: -156.382276 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -47.526 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: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -550.735572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.735572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173263 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.022 local terms energy: -141.213447 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -551.541395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.003780 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -157.168 Base-Backbone interact. energy: -0.414 local terms energy: -147.957198 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -446.634888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.634888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192880 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -116.013 Base-Backbone interact. energy: 1.817 local terms energy: -124.704564 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 5.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -618.847417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.847417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.108922 (E_RNA) where: Base-Base interactions energy: -452.996 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.000 local terms energy: -166.112321 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099489 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.002 local terms energy: -160.579182 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -595.532919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906512 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.316 local terms energy: -158.908607 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.975 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.728589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.728589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145781 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.019 local terms energy: -155.811078 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467873 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -170.910 Base-Backbone interact. energy: -0.035 local terms energy: -149.300710 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -580.908846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.908846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157304 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -171.357 Base-Backbone interact. energy: -0.123 local terms energy: -137.709756 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.297 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -574.919903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.919903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770485 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -163.709 Base-Backbone interact. energy: 0.395 local terms energy: -155.424148 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -545.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.998273 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.001 local terms energy: -127.176562 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -45.418 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: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -558.840686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.248512 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.001 local terms energy: -139.236697 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.826 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: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -465.763746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.763746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377922 (E_RNA) where: Base-Base interactions energy: -359.860 where: short stacking energy: -135.657 Base-Backbone interact. energy: 0.955 local terms energy: -112.473317 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 5.614 (S_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: 259 Temperature: 0.900000 Total energy: -609.969827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.969827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.111745 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.163 local terms energy: -163.810423 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -606.966491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.966491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013011 (E_RNA) where: Base-Base interactions energy: -445.039 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.972296 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -50.303 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -597.253552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.465814 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -160.435877 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -593.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.247440 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.006 local terms energy: -162.509931 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -585.439071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830727 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.330 local terms energy: -155.665708 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -582.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.811233 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -164.655 Base-Backbone interact. energy: -0.000 local terms energy: -157.359086 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.630909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702586 (E_RNA) where: Base-Base interactions energy: -423.775 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.088 local terms energy: -139.840370 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.669 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -565.933111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984996 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.000 local terms energy: -146.132832 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -545.039479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.933562 (E_RNA) where: Base-Base interactions energy: -408.596 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.006 local terms energy: -137.331519 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -466.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654447 (E_RNA) where: Base-Base interactions energy: -345.736 where: short stacking energy: -125.140 Base-Backbone interact. energy: 1.689 local terms energy: -126.608357 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 4.111 (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: 260 Temperature: 0.900000 Total energy: -606.231491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.231491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304039 (E_RNA) where: Base-Base interactions energy: -440.318 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.042 local terms energy: -165.944601 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -607.877557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219593 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.056 local terms energy: -165.694225 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -592.256761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422830 (E_RNA) where: Base-Base interactions energy: -437.892 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.530247 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.782 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: 260 Temperature: 1.050000 Total energy: -588.099798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338228 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.002 local terms energy: -158.290639 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -581.630152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.630152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016951 (E_RNA) where: Base-Base interactions energy: -434.497 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.000 local terms energy: -147.519141 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -578.110893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596030 (E_RNA) where: Base-Base interactions energy: -432.529 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.027 local terms energy: -146.040291 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -557.954159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335126 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.083 local terms energy: -135.700767 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -532.551027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.551027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682114 (E_RNA) where: Base-Base interactions energy: -404.149 where: short stacking energy: -145.542 Base-Backbone interact. energy: -0.010 local terms energy: -128.523225 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -43.035 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -552.497474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569580 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.386 local terms energy: -151.887402 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -472.337675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.337675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.683834 (E_RNA) where: Base-Base interactions energy: -363.550 where: short stacking energy: -129.879 Base-Backbone interact. energy: 0.295 local terms energy: -112.428860 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 3.346 (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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -609.037883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.248544 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.215 local terms energy: -168.477861 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -604.028672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.167454 (E_RNA) where: Base-Base interactions energy: -440.614 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.003 local terms energy: -163.550377 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.067540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.067540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632390 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.002 local terms energy: -162.287979 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.446193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853901 (E_RNA) where: Base-Base interactions energy: -441.347 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -151.352526 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -589.032020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.335118 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -149.857962 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -558.892794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.295479 (E_RNA) where: Base-Base interactions energy: -430.519 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.124 local terms energy: -128.652438 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -47.557 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -565.127726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.127726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.582800 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.003 local terms energy: -145.814685 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -547.740707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109278 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -136.255964 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -558.321144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.321144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660378 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.248 local terms energy: -138.004666 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.480 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: 261 Temperature: 1.350000 Total energy: -474.533415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.212161 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.736 local terms energy: -122.899367 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -602.991095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.991095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.029594 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.691 local terms energy: -168.572895 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.272766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.621914 (E_RNA) where: Base-Base interactions energy: -434.318 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.008 local terms energy: -160.295733 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.471 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -594.464997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.464997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727018 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.001 local terms energy: -163.735673 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -589.390701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.656364 (E_RNA) where: Base-Base interactions energy: -427.659 where: short stacking energy: -168.199 Base-Backbone interact. energy: -0.013 local terms energy: -163.008960 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -575.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088749 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.001 local terms energy: -148.934580 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -46.705 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -581.881302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358477 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.000 local terms energy: -155.447460 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -48.916 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -569.780497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968508 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.744 local terms energy: -144.218186 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -568.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896126 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.004 local terms energy: -148.332174 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -547.004640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.476035 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.101 local terms energy: -136.899037 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -487.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.258643 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -129.483 Base-Backbone interact. energy: 3.312 local terms energy: -128.248431 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.073411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.182621 (E_RNA) where: Base-Base interactions energy: -450.067 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.244 local terms energy: -163.618941 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.408786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.408786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611035 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.021 local terms energy: -158.210997 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -585.291673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759361 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.004 local terms energy: -159.189006 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.827 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: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -591.509938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.624619 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.041 local terms energy: -156.243788 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -574.720737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.389702 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.002 local terms energy: -153.943373 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -563.679446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.045835 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -150.121724 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -565.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040160 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.003 local terms energy: -145.916547 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -48.838 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: 263 Temperature: 1.250000 Total energy: -580.944081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040628 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.003 local terms energy: -161.500440 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.672 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: 263 Temperature: 1.300000 Total energy: -549.327168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.327168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.788651 (E_RNA) where: Base-Base interactions energy: -405.346 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.006 local terms energy: -144.436362 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -494.748353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.496952 (E_RNA) where: Base-Base interactions energy: -375.462 where: short stacking energy: -140.504 Base-Backbone interact. energy: -0.788 local terms energy: -124.246838 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -618.280755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.280755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386785 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -172.871 Base-Backbone interact. energy: -0.041 local terms energy: -173.661366 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -51.260 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -598.452722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.452722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.763342 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -168.835 Base-Backbone interact. energy: 1.256 local terms energy: -163.685493 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -588.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564315 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.004 local terms energy: -156.095750 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -589.535007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.535007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.766051 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.008 local terms energy: -154.117830 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -587.847462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.847462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162051 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.001 local terms energy: -152.322147 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.931361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.931361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.409861 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.012 local terms energy: -153.692210 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -48.262 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: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -570.527446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.527446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813803 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.197 local terms energy: -156.893361 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -566.779316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.779316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369725 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.005 local terms energy: -147.212569 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.773370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.773370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.989662 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -136.446 Base-Backbone interact. energy: 1.109 local terms energy: -132.328884 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -537.795563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.795563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.979962 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.321 local terms energy: -126.429535 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -48.081 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -616.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.755468 (E_RNA) where: Base-Base interactions energy: -449.425 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.001 local terms energy: -167.401491 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -605.993681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318659 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.173 local terms energy: -169.002812 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -589.107778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215159 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -167.288 Base-Backbone interact. energy: -0.006 local terms energy: -159.113311 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -593.176154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.448990 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.004 local terms energy: -154.735043 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.858 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -578.442670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.442670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.914218 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -160.386 Base-Backbone interact. energy: -0.292 local terms energy: -157.154403 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -581.653756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.806781 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -157.065018 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -563.725234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.725234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122838 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.003 local terms energy: -144.328142 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -557.251485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.668328 (E_RNA) where: Base-Base interactions energy: -411.612 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.006 local terms energy: -146.050540 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.335 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -493.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060089 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -138.428 Base-Backbone interact. energy: 1.859 local terms energy: -132.934480 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -534.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197131 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.573 local terms energy: -144.196055 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.787465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.787465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.922748 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.003 local terms energy: -168.860288 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.930 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: 266 Temperature: 0.950000 Total energy: -609.946271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147937 (E_RNA) where: Base-Base interactions energy: -448.157 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.000 local terms energy: -161.990189 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.392055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.708699 (E_RNA) where: Base-Base interactions energy: -435.350 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.003 local terms energy: -159.355238 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -48.743 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -610.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.521573 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.004 local terms energy: -170.385854 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -585.337043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.337043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502710 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.041 local terms energy: -150.352112 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.533393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.533393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926000 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -162.467 Base-Backbone interact. energy: 0.699 local terms energy: -151.695396 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -50.617 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -564.946682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104517 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.003 local terms energy: -144.387216 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.242 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -560.795320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.795320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204134 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.600 local terms energy: -147.818007 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -545.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.696789 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.007 local terms energy: -142.721879 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -475.147511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534607 (E_RNA) where: Base-Base interactions energy: -344.537 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.626 local terms energy: -138.371874 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 8.387 (S_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: 267 Temperature: 0.900000 Total energy: -604.745795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.745795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280408 (E_RNA) where: Base-Base interactions energy: -446.228 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.122 local terms energy: -158.936488 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.733277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916187 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -172.601 Base-Backbone interact. energy: -0.003 local terms energy: -159.922376 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.133562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.304091 (E_RNA) where: Base-Base interactions energy: -434.160 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.000 local terms energy: -163.143430 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -51.521 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: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -593.712036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.712036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927502 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.002 local terms energy: -158.636247 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -588.210022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.210022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549866 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.005 local terms energy: -159.389246 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -585.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076350 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.011 local terms energy: -162.037650 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.711 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: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -569.091978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.091978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.503365 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -166.511 Base-Backbone interact. energy: 0.333 local terms energy: -145.023890 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -556.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.757567 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.002 local terms energy: -137.426064 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -562.083375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.083375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753660 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.001 local terms energy: -153.187590 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -471.289559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.289559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.617304 (E_RNA) where: Base-Base interactions energy: -359.842 where: short stacking energy: -124.023 Base-Backbone interact. energy: 0.854 local terms energy: -114.628849 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -609.274188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.539531 (E_RNA) where: Base-Base interactions energy: -444.712 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.083 local terms energy: -164.744918 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -600.999519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.999519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045783 (E_RNA) where: Base-Base interactions energy: -446.422 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.084 local terms energy: -154.539296 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.625491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.625491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836382 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.590 local terms energy: -163.644558 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.354694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.535450 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.003 local terms energy: -155.774358 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -48.837 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -583.553479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959413 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.004 local terms energy: -153.109017 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -570.147392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379982 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.073 local terms energy: -145.807266 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -575.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253114 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.001 local terms energy: -145.175343 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.298 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -556.865799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.865799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.174087 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.003 local terms energy: -145.144370 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -546.677818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.123991 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.002 local terms energy: -134.936580 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -483.831367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.831367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.828316 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.629 local terms energy: -127.705379 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -611.646898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909949 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.001 local terms energy: -166.090107 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.524277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.524277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.685820 (E_RNA) where: Base-Base interactions energy: -446.162 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.523343 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.506 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -602.345247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.345247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687831 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.003 local terms energy: -170.959253 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -52.209 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -596.877571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.093622 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.167 local terms energy: -166.441999 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -589.082541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.082541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313859 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.005 local terms energy: -150.411479 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.611 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -576.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.781932 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.149 local terms energy: -158.692191 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -575.365612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.365612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927991 (E_RNA) where: Base-Base interactions energy: -423.442 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.001 local terms energy: -152.868257 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -572.991554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243925 (E_RNA) where: Base-Base interactions energy: -421.745 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.003 local terms energy: -151.496007 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -48.660 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: 269 Temperature: 1.300000 Total energy: -588.176110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.176110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.280272 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.042 local terms energy: -150.637132 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.886 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: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -488.455520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.455520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442876 (E_RNA) where: Base-Base interactions energy: -362.681 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.416 local terms energy: -128.346604 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: 2.987 (S_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: 270 Temperature: 0.900000 Total energy: -614.388420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.388420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.461515 (E_RNA) where: Base-Base interactions energy: -448.565 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.591 local terms energy: -165.305052 where: bonds (distance) C4'-P energy: -33.123 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -611.400775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.400775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.781026 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.001 local terms energy: -162.805517 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -597.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.726054 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.042 local terms energy: -159.439715 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -592.291284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.291284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831790 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.002 local terms energy: -165.637470 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -590.788946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.788946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.984579 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.044 local terms energy: -164.621752 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -570.099972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.099972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323075 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -162.457 Base-Backbone interact. energy: 0.989 local terms energy: -148.876439 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.564659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711753 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.000 local terms energy: -149.160846 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -47.643 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -553.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.233533 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.003 local terms energy: -137.999595 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -548.001944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275146 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.479 local terms energy: -133.712267 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -46.596 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: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -483.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913517 (E_RNA) where: Base-Base interactions energy: -358.847 where: short stacking energy: -129.269 Base-Backbone interact. energy: 0.320 local terms energy: -131.387126 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -34.072 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -614.851505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.851505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.008718 (E_RNA) where: Base-Base interactions energy: -441.866 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.003 local terms energy: -173.139597 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -51.126 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: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -607.831961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.831961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.077206 (E_RNA) where: Base-Base interactions energy: -441.329 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.238 local terms energy: -166.732818 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -602.425799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574890 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.008 local terms energy: -158.577672 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.671 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -592.112620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.304381 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.004 local terms energy: -158.544237 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -584.767333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.612882 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.128 local terms energy: -160.549179 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -584.043406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.690126 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -146.776139 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -571.395047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637155 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -165.265 Base-Backbone interact. energy: -0.292 local terms energy: -153.716684 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.128 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -567.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533248 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.006 local terms energy: -137.576753 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -549.817087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.817087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.074141 (E_RNA) where: Base-Base interactions energy: -394.914 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.160 local terms energy: -155.000254 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -48.928 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: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -475.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158280 (E_RNA) where: Base-Base interactions energy: -354.447 where: short stacking energy: -128.960 Base-Backbone interact. energy: -0.500 local terms energy: -122.211419 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.027960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.027960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.357439 (E_RNA) where: Base-Base interactions energy: -446.191 where: short stacking energy: -172.951 Base-Backbone interact. energy: -0.214 local terms energy: -164.363029 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -611.301246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.467699 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -167.466 Base-Backbone interact. energy: -0.001 local terms energy: -170.349694 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -600.390851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.390851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.780785 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.000 local terms energy: -167.492558 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -590.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139371 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.003 local terms energy: -159.871238 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -575.669412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.837110 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.003 local terms energy: -152.248608 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -51.012 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -573.990825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.990825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.412092 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.003 local terms energy: -147.149889 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -48.378 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: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -571.906231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.906231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360934 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.156 local terms energy: -152.448123 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -565.314572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.314572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710865 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.009 local terms energy: -143.110883 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -556.073935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.500389 (E_RNA) where: Base-Base interactions energy: -412.079 where: short stacking energy: -158.309 Base-Backbone interact. energy: -0.008 local terms energy: -144.413635 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.981 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -488.811464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.811464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.977257 (E_RNA) where: Base-Base interactions energy: -359.613 where: short stacking energy: -134.191 Base-Backbone interact. energy: -0.441 local terms energy: -129.923312 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -607.402111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711812 (E_RNA) where: Base-Base interactions energy: -449.790 where: short stacking energy: -173.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.079659 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.664670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859581 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.002 local terms energy: -163.056963 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.231 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -606.184595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.592294 (E_RNA) where: Base-Base interactions energy: -438.103 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.001 local terms energy: -168.488891 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -576.463806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.463806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.648694 (E_RNA) where: Base-Base interactions energy: -426.033 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -150.615434 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -593.087578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346111 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.148 local terms energy: -161.162997 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -585.541532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.714835 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.242 local terms energy: -148.271104 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -559.520049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.350165 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.004 local terms energy: -151.728551 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -567.565813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.203033 (E_RNA) where: Base-Base interactions energy: -423.458 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.014 local terms energy: -144.730937 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.680 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -553.162743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434385 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -158.583 Base-Backbone interact. energy: -0.257 local terms energy: -134.011295 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.292 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -495.796764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.366581 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.062 local terms energy: -117.364379 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.156 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -612.980894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.980894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676597 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.003 local terms energy: -175.863058 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -604.902641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.197232 (E_RNA) where: Base-Base interactions energy: -447.022 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.001 local terms energy: -158.174728 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.574 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -604.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.823046 (E_RNA) where: Base-Base interactions energy: -448.262 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.241 local terms energy: -156.319928 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -581.445219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.445219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763855 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.239 local terms energy: -148.641003 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.294 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -587.706958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.706958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946738 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.003 local terms energy: -151.440805 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -570.504586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.863618 (E_RNA) where: Base-Base interactions energy: -419.477 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.003 local terms energy: -151.384021 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -565.041424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.041424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398891 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.068 local terms energy: -145.962903 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -51.268 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -550.228481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390173 (E_RNA) where: Base-Base interactions energy: -424.511 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.002 local terms energy: -126.805503 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -555.939264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.939264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367488 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -162.732 Base-Backbone interact. energy: 0.221 local terms energy: -129.299515 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -484.911138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.911138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.248148 (E_RNA) where: Base-Base interactions energy: -350.719 where: short stacking energy: -129.793 Base-Backbone interact. energy: -0.088 local terms energy: -136.440972 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -615.817938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.817938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119751 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.238 local terms energy: -173.655739 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -605.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471132 (E_RNA) where: Base-Base interactions energy: -442.629 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.013 local terms energy: -162.828940 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -597.540852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875490 (E_RNA) where: Base-Base interactions energy: -438.741 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.042 local terms energy: -159.091929 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -581.756386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.756386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.899164 (E_RNA) where: Base-Base interactions energy: -430.253 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.001 local terms energy: -151.644991 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -589.951126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265886 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.042 local terms energy: -162.269303 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -572.877754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.877754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210462 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.003 local terms energy: -153.590887 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -571.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881512 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.001 local terms energy: -153.927866 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -50.326 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: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -562.280868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.280868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.657518 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -162.524 Base-Backbone interact. energy: -1.055 local terms energy: -147.243759 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.049 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -536.829265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457014 (E_RNA) where: Base-Base interactions energy: -408.801 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.001 local terms energy: -129.059608 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -505.112698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.112698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.679970 (E_RNA) where: Base-Base interactions energy: -380.280 where: short stacking energy: -137.927 Base-Backbone interact. energy: -0.141 local terms energy: -125.259140 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -605.581866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.581866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.813480 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.007 local terms energy: -167.078072 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -603.879580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.879580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079069 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.000 local terms energy: -166.270306 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -50.083 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -593.513387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.825984 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.591 local terms energy: -155.245543 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -590.539621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.652092 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.042 local terms energy: -149.777857 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.377 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: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -595.569029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773770 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.000 local terms energy: -162.353347 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -584.590931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.771536 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.004 local terms energy: -162.885020 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.270 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -570.037450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.037450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096145 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.001 local terms energy: -151.291227 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -569.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.592498 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.051 local terms energy: -139.579779 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -46.174 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: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -547.691332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542885 (E_RNA) where: Base-Base interactions energy: -414.736 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.391 local terms energy: -134.827620 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -507.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892954 (E_RNA) where: Base-Base interactions energy: -381.138 where: short stacking energy: -133.458 Base-Backbone interact. energy: 4.025 local terms energy: -131.779551 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -610.014673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.014673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.241759 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.010 local terms energy: -162.277810 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.368557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.625720 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.001 local terms energy: -166.640153 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -598.577675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.822475 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -170.780 Base-Backbone interact. energy: -0.168 local terms energy: -153.836967 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -48.994 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.001737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.077636 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.005 local terms energy: -151.744847 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -582.761543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232036 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.018 local terms energy: -151.364831 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -581.545023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811681 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.001 local terms energy: -156.376629 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.156 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: 277 Temperature: 1.200000 Total energy: -567.179367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.179367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649034 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.013 local terms energy: -145.616681 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.342 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: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -557.360172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.360172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680133 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.041 local terms energy: -152.148795 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -549.713924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.713924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.315817 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.016 local terms energy: -138.037837 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -46.098 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -488.778115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.778115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.542148 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -136.009 Base-Backbone interact. energy: 0.036 local terms energy: -122.529227 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -609.901660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048373 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -171.867 Base-Backbone interact. energy: -0.125 local terms energy: -168.202462 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.531 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -605.920773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.920773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.133451 (E_RNA) where: Base-Base interactions energy: -444.047 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.001 local terms energy: -162.173835 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -588.809306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.809306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.000435 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -171.968 Base-Backbone interact. energy: -0.001 local terms energy: -149.784618 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -592.282944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357452 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.001 local terms energy: -151.673802 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -573.337549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653676 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.004 local terms energy: -149.162041 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.047889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236939 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.006 local terms energy: -149.705818 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -563.493168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836381 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.296 local terms energy: -146.106472 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.755 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -562.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.852327 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.031 local terms energy: -151.400021 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.444 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -486.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033507 (E_RNA) where: Base-Base interactions energy: -365.072 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.191 local terms energy: -123.770412 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -545.674086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.040256 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.001 local terms energy: -130.989586 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -46.848 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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.424013 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.123 local terms energy: -164.648355 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -609.927023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.927023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.962866 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.002 local terms energy: -170.814978 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -53.014 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.472274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652567 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.006 local terms energy: -166.301369 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -592.696239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820226 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.279 local terms energy: -154.566289 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.469528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.748138 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.203 local terms energy: -153.329889 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -594.375850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.574790 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -172.248 Base-Backbone interact. energy: -0.001 local terms energy: -152.130019 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.528 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782241 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.051 local terms energy: -148.129232 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -565.583804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969519 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.080 local terms energy: -144.253669 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -496.160261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347682 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -132.022 Base-Backbone interact. energy: -0.249 local terms energy: -134.091531 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -554.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464502 (E_RNA) where: Base-Base interactions energy: -426.431 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.001 local terms energy: -129.031821 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -616.285877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.407356 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.279 local terms energy: -172.505613 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -37.424 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -606.244816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.244816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466302 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.005 local terms energy: -167.428294 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -601.542555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805509 (E_RNA) where: Base-Base interactions energy: -447.624 where: short stacking energy: -176.831 Base-Backbone interact. energy: -0.289 local terms energy: -153.892328 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -598.054470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074842 (E_RNA) where: Base-Base interactions energy: -441.168 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.001 local terms energy: -156.905745 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.448 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -583.036774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287765 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -146.145325 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.123234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767595 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.013 local terms energy: -155.820877 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -566.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070017 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.019 local terms energy: -148.430196 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -575.742616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.934967 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.004 local terms energy: -153.447336 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -549.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786738 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.016 local terms energy: -146.758376 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -48.589 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: 280 Temperature: 1.350000 Total energy: -475.659055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.659055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987099 (E_RNA) where: Base-Base interactions energy: -361.715 where: short stacking energy: -134.030 Base-Backbone interact. energy: 2.784 local terms energy: -119.056566 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -615.551386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.551386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.805775 (E_RNA) where: Base-Base interactions energy: -445.568 where: short stacking energy: -174.031 Base-Backbone interact. energy: -0.011 local terms energy: -170.226688 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -600.022890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.022890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165265 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.052 local terms energy: -157.969623 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -599.166973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.166973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264828 (E_RNA) where: Base-Base interactions energy: -441.201 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.002 local terms energy: -158.062352 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -48.764 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -591.659829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.659829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959588 (E_RNA) where: Base-Base interactions energy: -432.369 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.000 local terms energy: -159.589898 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.718753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.864321 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -150.363187 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -50.081 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -570.875961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.998001 (E_RNA) where: Base-Base interactions energy: -428.563 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.544 local terms energy: -141.891194 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.028 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -570.496505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794083 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.002 local terms energy: -156.669854 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -568.253466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510249 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -135.588926 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -562.310883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682328 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.009 local terms energy: -143.950484 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -484.319105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.448613 (E_RNA) where: Base-Base interactions energy: -363.440 where: short stacking energy: -128.423 Base-Backbone interact. energy: 0.561 local terms energy: -122.569756 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.130 (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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -610.603377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.603377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.741628 (E_RNA) where: Base-Base interactions energy: -449.777 where: short stacking energy: -177.732 Base-Backbone interact. energy: -0.006 local terms energy: -161.323269 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.022376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.022376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218490 (E_RNA) where: Base-Base interactions energy: -441.265 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -164.951630 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -598.170747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406013 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.003 local terms energy: -165.177752 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -591.732700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923850 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -170.119 Base-Backbone interact. energy: -0.001 local terms energy: -153.983313 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -50.282 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -575.504898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.504898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616375 (E_RNA) where: Base-Base interactions energy: -422.283 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.088 local terms energy: -153.675173 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -574.810536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.810536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519108 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.002 local terms energy: -154.785449 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -575.860325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090237 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -142.872267 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -562.318249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522853 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -157.059 Base-Backbone interact. energy: 0.279 local terms energy: -146.004868 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -567.355299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.355299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875382 (E_RNA) where: Base-Base interactions energy: -424.551 where: short stacking energy: -163.515 Base-Backbone interact. energy: -0.362 local terms energy: -142.962730 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -472.245526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.245526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559409 (E_RNA) where: Base-Base interactions energy: -365.838 where: short stacking energy: -138.583 Base-Backbone interact. energy: -1.436 local terms energy: -106.285670 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.314 (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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -611.721412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.721412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.930005 (E_RNA) where: Base-Base interactions energy: -438.256 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -173.997092 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.228336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.228336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.370403 (E_RNA) where: Base-Base interactions energy: -445.893 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.000 local terms energy: -159.476740 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -47.932 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: 283 Temperature: 1.000000 Total energy: -593.746137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.746137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.383222 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.128 local terms energy: -149.326836 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -578.484631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699660 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.008 local terms energy: -153.718686 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -589.009302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.202792 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.292 local terms energy: -166.085189 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -573.766305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.180386 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.000 local terms energy: -149.262432 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -569.455963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548306 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -169.011 Base-Backbone interact. energy: 0.200 local terms energy: -138.406901 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -50.692 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -550.143300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.143300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.434167 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.043 local terms energy: -136.892144 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.737 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -563.061258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.509957 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -157.087 Base-Backbone interact. energy: -0.211 local terms energy: -154.913756 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.323707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.323707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.292598 (E_RNA) where: Base-Base interactions energy: -365.346 where: short stacking energy: -130.274 Base-Backbone interact. energy: 2.320 local terms energy: -125.266854 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -612.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.638191 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -173.695 Base-Backbone interact. energy: -0.422 local terms energy: -165.410240 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.825 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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -593.179805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.179805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414460 (E_RNA) where: Base-Base interactions energy: -436.953 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.002 local terms energy: -157.286607 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -587.133209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.133209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.305259 (E_RNA) where: Base-Base interactions energy: -435.181 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.008 local terms energy: -152.559936 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -579.756351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.756351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.076843 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -151.271762 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.039516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.443313 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -163.540 Base-Backbone interact. energy: 0.269 local terms energy: -156.053630 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -47.903 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: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -581.664221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073273 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.050 local terms energy: -156.632173 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.588 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -564.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123900 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.004 local terms energy: -154.963482 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -569.900744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.900744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.215145 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.001 local terms energy: -150.060631 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -561.194034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.194034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669727 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.006 local terms energy: -140.637693 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -496.972731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.875946 (E_RNA) where: Base-Base interactions energy: -363.483 where: short stacking energy: -133.654 Base-Backbone interact. energy: 0.155 local terms energy: -137.548206 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.336275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.336275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.472093 (E_RNA) where: Base-Base interactions energy: -446.516 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.000 local terms energy: -171.955678 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.915 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: 285 Temperature: 0.950000 Total energy: -595.583265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.843523 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.201 local terms energy: -159.347694 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.759480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922949 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.025 local terms energy: -161.334935 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.111 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -588.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446312 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.000 local terms energy: -166.655111 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -587.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.743029 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.001 local terms energy: -151.678054 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -579.591364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.591364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.902476 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -153.051802 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.269 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -556.687952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.839701 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.010 local terms energy: -147.141567 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -567.592278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.592278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.076936 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.212 local terms energy: -136.349721 where: bonds (distance) C4'-P energy: -4.214 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -572.883690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102338 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.010 local terms energy: -160.337715 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -50.048 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: 285 Temperature: 1.350000 Total energy: -491.124625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.124625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847559 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -137.031 Base-Backbone interact. energy: 1.438 local terms energy: -138.760758 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -599.476870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649870 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.047 local terms energy: -158.864717 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -605.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.701921 (E_RNA) where: Base-Base interactions energy: -448.513 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.000 local terms energy: -157.189020 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -50.995 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -597.464365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.464365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766272 (E_RNA) where: Base-Base interactions energy: -441.317 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.001 local terms energy: -156.448006 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -598.852682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.325430 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.003 local terms energy: -157.434972 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -576.280612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.427496 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.280 local terms energy: -136.281578 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -583.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898260 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.004 local terms energy: -149.448490 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.957 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: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -574.648193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259172 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.005 local terms energy: -152.853317 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -555.286606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.286606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547336 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.005 local terms energy: -148.918901 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -562.394871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.523770 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.003 local terms energy: -141.009324 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -475.515517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.515517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.686636 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -133.768 Base-Backbone interact. energy: 2.579 local terms energy: -130.913483 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.179919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.179919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321705 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.009 local terms energy: -168.916536 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -607.877465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061289 (E_RNA) where: Base-Base interactions energy: -444.191 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.002 local terms energy: -163.867884 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.538 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.021139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.524668 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.615 local terms energy: -161.516676 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -599.509432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.509432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773131 (E_RNA) where: Base-Base interactions energy: -430.510 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.001 local terms energy: -169.262113 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -49.844 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -574.133031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.759355 (E_RNA) where: Base-Base interactions energy: -423.757 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.005 local terms energy: -150.997209 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -580.529019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.529019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682461 (E_RNA) where: Base-Base interactions energy: -423.625 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.056853 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -578.420319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707069 (E_RNA) where: Base-Base interactions energy: -426.887 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.124 local terms energy: -151.696073 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.307 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: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -571.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.375815 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.001 local terms energy: -152.737882 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -48.832 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -558.951510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.207281 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.004 local terms energy: -137.457334 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -486.760483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.760483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.044660 (E_RNA) where: Base-Base interactions energy: -369.888 where: short stacking energy: -137.474 Base-Backbone interact. energy: 0.857 local terms energy: -123.013399 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -612.183448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.183448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.223943 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.001 local terms energy: -167.618987 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -48.527 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -603.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731363 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.038 local terms energy: -163.777904 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.518 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: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -603.638211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670636 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.389378 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -590.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965860 (E_RNA) where: Base-Base interactions energy: -436.883 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.084 local terms energy: -153.998763 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.940 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -590.238940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.238940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691721 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -150.663694 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -566.749696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771830 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.324 local terms energy: -146.132715 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -580.571696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.571696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903460 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.002 local terms energy: -148.533227 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -563.582573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740220 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.003 local terms energy: -152.854483 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -551.811014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.226043 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.026 local terms energy: -139.383312 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -489.158832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.158832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352587 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -144.797 Base-Backbone interact. energy: 0.854 local terms energy: -123.955466 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -39.638 Dist. restrs. and SS energy: 4.194 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -615.593608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.593608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653347 (E_RNA) where: Base-Base interactions energy: -446.920 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.125 local terms energy: -168.608598 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.378 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -603.766210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.000111 (E_RNA) where: Base-Base interactions energy: -440.487 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.163 local terms energy: -164.339126 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.949659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457137 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.633 local terms energy: -167.432414 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.366 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: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -595.420288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.420288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567529 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.122 local terms energy: -156.297540 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.220 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -595.566791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069681 (E_RNA) where: Base-Base interactions energy: -434.323 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.634 local terms energy: -161.112763 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.392 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -583.558220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.558220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827884 (E_RNA) where: Base-Base interactions energy: -428.257 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.002 local terms energy: -155.569561 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.520 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: 289 Temperature: 1.200000 Total energy: -563.302275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.302275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.948689 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.001 local terms energy: -143.848699 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -558.482842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964841 (E_RNA) where: Base-Base interactions energy: -419.888 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.045 local terms energy: -139.032212 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -544.746505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.375028 (E_RNA) where: Base-Base interactions energy: -406.101 where: short stacking energy: -158.037 Base-Backbone interact. energy: -0.292 local terms energy: -138.981586 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -477.771308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.771308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.249376 (E_RNA) where: Base-Base interactions energy: -345.469 where: short stacking energy: -131.290 Base-Backbone interact. energy: -0.847 local terms energy: -133.934262 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -615.223453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.223453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.336399 (E_RNA) where: Base-Base interactions energy: -446.856 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.008 local terms energy: -168.472506 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -50.344 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.711627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.090489 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.291 local terms energy: -164.129154 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -600.460482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.460482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.829451 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -164.408 Base-Backbone interact. energy: -0.160 local terms energy: -165.946914 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -590.865604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.865604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146382 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.691092 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -594.331334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.669153 (E_RNA) where: Base-Base interactions energy: -437.151 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.294 local terms energy: -157.224053 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.899 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: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.368377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.804690 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -163.953 Base-Backbone interact. energy: -0.157 local terms energy: -157.672590 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -574.379214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.542678 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -154.930 Base-Backbone interact. energy: -0.002 local terms energy: -154.056622 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.459 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -557.910296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308785 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.027 local terms energy: -135.463738 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -555.024173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.634155 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.050 local terms energy: -135.702442 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -472.819503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.819503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761841 (E_RNA) where: Base-Base interactions energy: -343.812 where: short stacking energy: -131.398 Base-Backbone interact. energy: 0.174 local terms energy: -136.124009 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -612.230960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.230960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286224 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.002 local terms energy: -170.195744 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.621188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.769758 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.002 local terms energy: -166.807330 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -594.778718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.778718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.124421 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.002 local terms energy: -170.692142 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -583.826679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.826679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031630 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.001 local terms energy: -148.081073 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -590.568743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198246 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.701553 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.734235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871065 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.001 local terms energy: -147.777093 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.903 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: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -581.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.195114 (E_RNA) where: Base-Base interactions energy: -434.142 where: short stacking energy: -170.996 Base-Backbone interact. energy: -0.008 local terms energy: -148.045771 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.659 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -551.316800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.634339 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.621 local terms energy: -144.834485 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -45.256 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: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -566.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319634 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.006 local terms energy: -142.830633 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -47.439 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: 291 Temperature: 1.350000 Total energy: -466.644304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602363 (E_RNA) where: Base-Base interactions energy: -348.450 where: short stacking energy: -125.759 Base-Backbone interact. energy: 0.359 local terms energy: -122.511361 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -616.955960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.955960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.995560 (E_RNA) where: Base-Base interactions energy: -440.485 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.122 local terms energy: -176.387930 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -52.630 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -609.539768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960483 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.000 local terms energy: -167.139003 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.450219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779870 (E_RNA) where: Base-Base interactions energy: -433.581 where: short stacking energy: -173.194 Base-Backbone interact. energy: -0.000 local terms energy: -165.198567 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -585.565052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957466 (E_RNA) where: Base-Base interactions energy: -441.390 where: short stacking energy: -169.594 Base-Backbone interact. energy: -0.001 local terms energy: -144.566715 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -577.417850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078317 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.000 local terms energy: -155.652461 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -583.707611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087680 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.043 local terms energy: -158.109382 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -50.021 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -565.316586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.316586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560815 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -158.064 Base-Backbone interact. energy: 0.435 local terms energy: -145.596172 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.153 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: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -563.696077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.696077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059725 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.042 local terms energy: -142.074599 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -557.973819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.561481 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.238 local terms energy: -150.701126 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -477.001240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.001240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.391761 (E_RNA) where: Base-Base interactions energy: -348.213 where: short stacking energy: -121.684 Base-Backbone interact. energy: 0.149 local terms energy: -129.328463 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -618.723953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.723953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.254213 (E_RNA) where: Base-Base interactions energy: -446.899 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.000 local terms energy: -172.355434 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -52.137 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: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -605.975387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192814 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -173.660 Base-Backbone interact. energy: -0.002 local terms energy: -158.357487 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -610.518172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.518172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657153 (E_RNA) where: Base-Base interactions energy: -447.910 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.001 local terms energy: -162.746026 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -597.146060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.146060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.174261 (E_RNA) where: Base-Base interactions energy: -433.226 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -163.947900 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -51.232 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: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -582.017891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.297063 (E_RNA) where: Base-Base interactions energy: -416.934 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.104 local terms energy: -165.344709 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -576.696670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862715 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.075 local terms energy: -150.694351 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -565.002211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391931 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.042 local terms energy: -140.358528 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -556.157088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.544577 (E_RNA) where: Base-Base interactions energy: -412.825 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.042 local terms energy: -143.678292 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -47.466 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -566.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169089 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.281 local terms energy: -147.316528 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -473.337384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.337384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.060374 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.509 local terms energy: -126.242408 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -607.191209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243071 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.004 local terms energy: -161.977851 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -607.621145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.621145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681061 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.042 local terms energy: -159.677204 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.616980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.616980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.926790 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.001 local terms energy: -159.324506 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.305 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -592.980570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366795 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.001 local terms energy: -153.954374 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -592.012946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284639 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.732227 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -48.422 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -571.998699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513643 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.150 local terms energy: -152.514412 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -573.939114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035509 (E_RNA) where: Base-Base interactions energy: -422.278 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.023 local terms energy: -151.734142 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -552.376559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.434448 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.001 local terms energy: -148.468568 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -564.266440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.266440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.853628 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.041 local terms energy: -147.968681 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -486.529376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.529376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.164075 (E_RNA) where: Base-Base interactions energy: -363.777 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.046 local terms energy: -132.340765 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 9.635 (S_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: 295 Temperature: 0.900000 Total energy: -608.923450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.108268 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.017 local terms energy: -174.059637 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -612.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.826804 (E_RNA) where: Base-Base interactions energy: -451.558 where: short stacking energy: -178.185 Base-Backbone interact. energy: -0.123 local terms energy: -161.146226 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -603.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.419636 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.041 local terms energy: -161.489921 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -598.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572607 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.009 local terms energy: -157.408294 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -577.152726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343879 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -158.502 Base-Backbone interact. energy: 0.393 local terms energy: -157.579011 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.900 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -571.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.452614 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.003 local terms energy: -152.657574 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -571.901209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.151631 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -161.032 Base-Backbone interact. energy: 1.493 local terms energy: -148.425864 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -559.329103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.872253 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -164.937 Base-Backbone interact. energy: -0.001 local terms energy: -136.877136 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -548.615073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.615073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.803447 (E_RNA) where: Base-Base interactions energy: -418.297 where: short stacking energy: -163.612 Base-Backbone interact. energy: -0.152 local terms energy: -130.354592 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -46.508 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: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -480.144888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.713749 (E_RNA) where: Base-Base interactions energy: -367.577 where: short stacking energy: -131.751 Base-Backbone interact. energy: 0.612 local terms energy: -113.749061 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.722377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.722377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003663 (E_RNA) where: Base-Base interactions energy: -448.780 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.174 local terms energy: -163.049894 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -53.657 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -602.831762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.831762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062771 (E_RNA) where: Base-Base interactions energy: -436.784 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.005 local terms energy: -166.274330 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -598.495157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003162 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.000 local terms energy: -162.186169 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -588.436776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572914 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.158 local terms energy: -158.961148 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -574.453375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.453375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087116 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.004 local terms energy: -152.418799 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.377857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.560827 (E_RNA) where: Base-Base interactions energy: -424.142 where: short stacking energy: -162.532 Base-Backbone interact. energy: 0.174 local terms energy: -152.592169 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -564.342094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.342094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527116 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.015 local terms energy: -139.500225 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -567.791299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390985 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.001 local terms energy: -149.239598 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -494.422196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.322523 (E_RNA) where: Base-Base interactions energy: -370.657 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.512 local terms energy: -124.153440 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -543.815337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.815337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092478 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -156.082 Base-Backbone interact. energy: -0.083 local terms energy: -133.307882 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -50.028 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: 297 Temperature: 0.900000 Total energy: -619.272427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.272427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.661195 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -171.036 Base-Backbone interact. energy: -0.001 local terms energy: -176.953528 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -607.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.990693 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.587 local terms energy: -162.140208 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -600.666385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790074 (E_RNA) where: Base-Base interactions energy: -437.033 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -163.755272 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -48.583 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: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -588.552586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.552586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.942730 (E_RNA) where: Base-Base interactions energy: -435.440 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -153.501616 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.489 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.109317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.109317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536719 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.173 local terms energy: -150.458118 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -571.463937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.463937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.690881 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.002 local terms energy: -143.058905 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -46.909 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: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.525759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051486 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.005 local terms energy: -146.413931 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -47.879 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -564.867180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.867180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.059394 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.041 local terms energy: -140.121827 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -513.773944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.399822 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -147.655 Base-Backbone interact. energy: 0.516 local terms energy: -119.634993 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -545.922705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.922705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320169 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -153.831 Base-Backbone interact. energy: -0.241 local terms energy: -140.462102 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -611.381174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.381174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675521 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -178.050 Base-Backbone interact. energy: -0.001 local terms energy: -167.588783 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.324 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: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -604.262772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.262772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.576931 (E_RNA) where: Base-Base interactions energy: -453.045 where: short stacking energy: -178.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.531325 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -600.526774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546230 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.042 local terms energy: -167.096158 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -50.393 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: 298 Temperature: 1.050000 Total energy: -591.744531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.744531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048507 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.736 local terms energy: -153.648614 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.690 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -578.440539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.440539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706653 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -159.814 Base-Backbone interact. energy: 0.365 local terms energy: -156.078007 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -47.432 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: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -576.310516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579921 (E_RNA) where: Base-Base interactions energy: -428.875 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.003 local terms energy: -147.702191 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.919893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.387228 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.015 local terms energy: -153.066398 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -566.028397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.028397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360143 (E_RNA) where: Base-Base interactions energy: -424.976 where: short stacking energy: -163.329 Base-Backbone interact. energy: -0.002 local terms energy: -141.381884 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -554.686275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.686275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302048 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.174 local terms energy: -144.421611 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -489.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983435 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.463 local terms energy: -133.789106 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -612.638303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.802820 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.818268 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.087 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -605.846756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.846756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.935981 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.012 local terms energy: -165.013365 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -604.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.368826 (E_RNA) where: Base-Base interactions energy: -437.263 where: short stacking energy: -169.680 Base-Backbone interact. energy: -0.002 local terms energy: -167.104038 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -50.190 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: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.868541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.868541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.901587 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.002 local terms energy: -160.119686 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.247 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: 299 Temperature: 1.100000 Total energy: -591.447619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.447619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.893686 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.167 local terms energy: -163.777385 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -582.473081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.473081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900347 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.006 local terms energy: -152.365665 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -565.872155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.197320 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.002 local terms energy: -147.868466 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -567.806213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.806213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233491 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.001 local terms energy: -151.640840 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -562.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.240848 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.280 local terms energy: -142.055051 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.275 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: 299 Temperature: 1.350000 Total energy: -483.849470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.849470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765809 (E_RNA) where: Base-Base interactions energy: -366.477 where: short stacking energy: -132.182 Base-Backbone interact. energy: 0.126 local terms energy: -118.415469 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -615.945578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.120973 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.001 local terms energy: -169.539341 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -607.637400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.004503 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -172.266 Base-Backbone interact. energy: 0.424 local terms energy: -170.950699 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -608.490414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.490414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700537 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -171.950252 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -600.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.670006 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.007 local terms energy: -153.828867 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -584.871962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.871962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998039 (E_RNA) where: Base-Base interactions energy: -430.317 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.005 local terms energy: -154.676204 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -50.204 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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -590.138425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405800 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.252 local terms energy: -156.943475 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -574.840970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031167 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -169.395 Base-Backbone interact. energy: -0.001 local terms energy: -147.140928 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -571.693635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.930770 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.006 local terms energy: -148.257282 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -558.705141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282790 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.129 local terms energy: -152.210176 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -492.600985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.639494 (E_RNA) where: Base-Base interactions energy: -363.666 where: short stacking energy: -132.686 Base-Backbone interact. energy: 3.275 local terms energy: -133.248767 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -616.874416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.874416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.072219 (E_RNA) where: Base-Base interactions energy: -445.895 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.575 local terms energy: -170.675823 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -609.561474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658813 (E_RNA) where: Base-Base interactions energy: -440.028 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -169.940267 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -597.501130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.501130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.684359 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.000 local terms energy: -162.014934 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -593.791890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.139942 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -162.756 Base-Backbone interact. energy: 0.217 local terms energy: -161.895252 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -45.829 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -591.056091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.056091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425894 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.000 local terms energy: -156.473488 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -582.182004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.182004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727083 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.294 local terms energy: -157.496188 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -572.838907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.838907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153377 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.002 local terms energy: -158.665643 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -568.717319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.326745 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.000 local terms energy: -149.801291 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -572.049125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.049125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281012 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -149.245839 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -466.781391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.781391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267470 (E_RNA) where: Base-Base interactions energy: -353.763 where: short stacking energy: -126.953 Base-Backbone interact. energy: -0.497 local terms energy: -114.007177 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.747291 (E_RNA) where: Base-Base interactions energy: -449.223 where: short stacking energy: -176.477 Base-Backbone interact. energy: -0.005 local terms energy: -162.519228 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -610.456969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.456969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.574488 (E_RNA) where: Base-Base interactions energy: -446.715 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.000 local terms energy: -163.858627 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.775970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.954480 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -171.547 Base-Backbone interact. energy: -0.001 local terms energy: -147.693352 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -46.754 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: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -586.571683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786693 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.003 local terms energy: -160.111224 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -589.378545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528472 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.124 local terms energy: -153.880318 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.959 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: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -585.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.736236 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.001 local terms energy: -147.685743 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -572.841760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304929 (E_RNA) where: Base-Base interactions energy: -422.576 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.008 local terms energy: -150.721138 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -557.003990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.003990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224705 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.001 local terms energy: -148.247284 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -47.077 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -557.381207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.381207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.908889 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.001 local terms energy: -146.728345 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -479.300127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.300127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.776812 (E_RNA) where: Base-Base interactions energy: -366.156 where: short stacking energy: -139.209 Base-Backbone interact. energy: 3.581 local terms energy: -117.527801 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.541855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.541855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.587227 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -171.489 Base-Backbone interact. energy: 0.288 local terms energy: -162.041380 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -51.655 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -611.772057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.772057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948720 (E_RNA) where: Base-Base interactions energy: -451.405 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.584486 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -589.696604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.696604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826297 (E_RNA) where: Base-Base interactions energy: -432.628 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.170 local terms energy: -157.028113 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -594.680621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.006840 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -168.355 Base-Backbone interact. energy: -0.254 local terms energy: -157.570124 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -583.432143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721257 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.005 local terms energy: -159.371098 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -578.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.867069 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.211 local terms energy: -149.357738 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.573 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -576.684443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.286827 (E_RNA) where: Base-Base interactions energy: -424.314 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.002 local terms energy: -152.971068 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -50.907 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -566.147634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.383034 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.282 local terms energy: -141.717316 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -545.409365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.409365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097296 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.001 local terms energy: -147.136305 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -491.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.487992 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -137.655 Base-Backbone interact. energy: 5.824 local terms energy: -116.608104 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -613.723114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.723114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.847120 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -173.192 Base-Backbone interact. energy: -0.001 local terms energy: -164.664541 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -604.680469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.844621 (E_RNA) where: Base-Base interactions energy: -453.454 where: short stacking energy: -176.166 Base-Backbone interact. energy: -0.002 local terms energy: -151.388813 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.901 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: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -591.069441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232564 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.003 local terms energy: -158.791843 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.700 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -596.075702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310132 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.043 local terms energy: -158.614252 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -583.250152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.250152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330830 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.123 local terms energy: -152.725461 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -566.512238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.014789 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.001 local terms energy: -141.577632 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -47.518 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -564.088485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788159 (E_RNA) where: Base-Base interactions energy: -412.551 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.004 local terms energy: -152.232503 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -570.215220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804020 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -156.612 Base-Backbone interact. energy: -0.011 local terms energy: -158.757305 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -537.660548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.660548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600921 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.166 local terms energy: -134.840896 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -460.311710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.311710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.487552 (E_RNA) where: Base-Base interactions energy: -349.785 where: short stacking energy: -126.811 Base-Backbone interact. energy: -0.095 local terms energy: -115.068152 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -615.293430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.293430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.426390 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.004 local terms energy: -168.651938 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -590.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.354935 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.001 local terms energy: -154.199974 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.325 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -606.111133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.111133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289973 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.009 local terms energy: -173.875240 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.820 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.541213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692697 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.004 local terms energy: -159.820872 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -582.067880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551596 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.003 local terms energy: -153.190037 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -569.708300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161480 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.043 local terms energy: -154.999332 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -572.324466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.586062 (E_RNA) where: Base-Base interactions energy: -425.717 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.248 local terms energy: -146.621667 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -535.615652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.615652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165176 (E_RNA) where: Base-Base interactions energy: -404.251 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.009 local terms energy: -131.904724 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -557.855175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049576 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.213 local terms energy: -150.049175 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -482.807468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.807468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184597 (E_RNA) where: Base-Base interactions energy: -355.207 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.872 local terms energy: -128.369031 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -619.037220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.037220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406740 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -173.873 Base-Backbone interact. energy: -0.002 local terms energy: -171.905862 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -603.866096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075921 (E_RNA) where: Base-Base interactions energy: -439.953 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.006 local terms energy: -164.116839 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -609.439480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.834480 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.002 local terms energy: -167.407284 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -600.711904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.887070 (E_RNA) where: Base-Base interactions energy: -446.101 where: short stacking energy: -168.486 Base-Backbone interact. energy: -0.003 local terms energy: -154.782346 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.291 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: 306 Temperature: 1.100000 Total energy: -578.148871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733405 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.172 local terms energy: -149.030448 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -580.837360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096163 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.004 local terms energy: -160.694380 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -49.253 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -561.737450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184336 (E_RNA) where: Base-Base interactions energy: -429.374 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.015 local terms energy: -133.969642 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -556.796523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.796523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.202076 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.003 local terms energy: -144.058145 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.344 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: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -563.318804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612483 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.007 local terms energy: -142.853380 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -495.174034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278383 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -132.340 Base-Backbone interact. energy: 0.016 local terms energy: -129.865748 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -620.799715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.799715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.094140 (E_RNA) where: Base-Base interactions energy: -452.947 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.238 local terms energy: -167.908304 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.738 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: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.149787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.149787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275718 (E_RNA) where: Base-Base interactions energy: -444.944 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.002 local terms energy: -163.329262 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -595.330547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586840 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.042 local terms energy: -161.016887 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -49.127 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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -588.356204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.356204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835343 (E_RNA) where: Base-Base interactions energy: -432.956 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.046 local terms energy: -155.833812 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -51.426 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -586.791294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.075844 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.009 local terms energy: -147.287716 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -566.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478796 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.055 local terms energy: -146.408818 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -580.329703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525005 (E_RNA) where: Base-Base interactions energy: -423.223 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.006 local terms energy: -157.296005 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.428 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -566.595692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.595692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217690 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.002 local terms energy: -160.998832 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -559.053529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458857 (E_RNA) where: Base-Base interactions energy: -409.927 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.006 local terms energy: -149.570589 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -498.632626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.632626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.170551 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.443 local terms energy: -136.594831 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.698473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970815 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -170.940 Base-Backbone interact. energy: -0.042 local terms energy: -168.047417 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -52.429 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -602.903569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428024 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.000 local terms energy: -159.441348 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -601.278843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862787 (E_RNA) where: Base-Base interactions energy: -435.983 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.632 local terms energy: -165.247719 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -588.980611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231703 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.000 local terms energy: -156.059415 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -572.624964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069899 (E_RNA) where: Base-Base interactions energy: -424.074 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.044 local terms energy: -148.951301 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -50.673 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: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -572.560077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830307 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -165.587 Base-Backbone interact. energy: 0.183 local terms energy: -144.590810 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -49.348 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: 308 Temperature: 1.200000 Total energy: -564.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503616 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.001 local terms energy: -149.744985 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -574.484349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.484349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794488 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -146.590420 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -568.796569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.796569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272736 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.423 local terms energy: -166.237259 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -491.087686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.087686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.222097 (E_RNA) where: Base-Base interactions energy: -372.699 where: short stacking energy: -135.586 Base-Backbone interact. energy: 0.131 local terms energy: -123.654127 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -605.238122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.238122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682678 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.003 local terms energy: -168.775497 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -612.133060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.133060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.439412 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -172.837 Base-Backbone interact. energy: -0.000 local terms energy: -168.216913 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -591.156109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372278 (E_RNA) where: Base-Base interactions energy: -436.684 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.001 local terms energy: -154.687290 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -593.897845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.944261 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.001 local terms energy: -156.311520 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -585.635792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.937996 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.003 local terms energy: -151.149611 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -575.046821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.176791 (E_RNA) where: Base-Base interactions energy: -420.301 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.004 local terms energy: -154.872134 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -584.711878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.711878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902968 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.041 local terms energy: -148.211248 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -558.448544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.953547 (E_RNA) where: Base-Base interactions energy: -422.733 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.042 local terms energy: -136.178316 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -44.476 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -564.925272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.925272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490389 (E_RNA) where: Base-Base interactions energy: -422.680 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.010 local terms energy: -142.800270 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -494.123141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.123141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348685 (E_RNA) where: Base-Base interactions energy: -363.357 where: short stacking energy: -134.900 Base-Backbone interact. energy: 0.058 local terms energy: -132.187678 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -605.891027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.891027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.326107 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.295 local terms energy: -168.933540 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -607.806321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.806321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824161 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.042 local terms energy: -163.152068 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -595.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.386735 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.000 local terms energy: -155.192323 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.551 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: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -593.740184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.740184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073929 (E_RNA) where: Base-Base interactions energy: -438.130 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.012 local terms energy: -156.482788 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -590.884809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.884809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.014009 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.413063 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.558574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.088705 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.165 local terms energy: -152.695892 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.500 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: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -585.394984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.625568 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.631 local terms energy: -162.724203 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -552.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830370 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -151.870 Base-Backbone interact. energy: 0.147 local terms energy: -142.992383 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -45.763 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -553.932886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.243573 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.042 local terms energy: -146.385631 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -482.235928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.235928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.916014 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -136.446 Base-Backbone interact. energy: 6.774 local terms energy: -132.429722 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.601520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.601520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709847 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.001 local terms energy: -160.739682 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.240836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512571 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -169.317932 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -599.033985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.033985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192385 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.521106 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.847 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -590.001887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210683 (E_RNA) where: Base-Base interactions energy: -435.880 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.000 local terms energy: -154.535597 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -582.932424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.932424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279522 (E_RNA) where: Base-Base interactions energy: -428.183 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.010 local terms energy: -155.436869 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -580.120589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.367097 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.001 local terms energy: -151.159413 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.745 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: 311 Temperature: 1.200000 Total energy: -580.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710912 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.003 local terms energy: -151.840667 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -564.161968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082532 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.003 local terms energy: -159.781762 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -555.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839314 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -157.991 Base-Backbone interact. energy: 0.183 local terms energy: -138.708123 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -491.561431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289519 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -138.594 Base-Backbone interact. energy: 1.578 local terms energy: -130.078714 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -610.492532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533808 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -169.660 Base-Backbone interact. energy: -0.000 local terms energy: -163.304540 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.240 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: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -611.408526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.408526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.606277 (E_RNA) where: Base-Base interactions energy: -442.904 where: short stacking energy: -174.447 Base-Backbone interact. energy: -0.000 local terms energy: -168.701731 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -52.321 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -592.419046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.419046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554888 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.215 local terms energy: -162.573109 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -594.716075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832906 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.003 local terms energy: -157.255219 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -47.880 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: 312 Temperature: 1.100000 Total energy: -589.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440086 (E_RNA) where: Base-Base interactions energy: -441.691 where: short stacking energy: -171.774 Base-Backbone interact. energy: -0.000 local terms energy: -147.748880 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -48.504 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -572.702971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.702971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.242929 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.002 local terms energy: -148.579156 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -560.407063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675212 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.002 local terms energy: -137.647970 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -562.432931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.432931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587600 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -160.483 Base-Backbone interact. energy: -0.001 local terms energy: -143.486226 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -526.839722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.839722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.220496 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.406 local terms energy: -133.129777 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -44.133 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: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -476.070808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.070808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.395157 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -129.524 Base-Backbone interact. energy: -0.613 local terms energy: -132.108041 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.920950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.139199 (E_RNA) where: Base-Base interactions energy: -447.141 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.002 local terms energy: -163.995957 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -605.590507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.590507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.778962 (E_RNA) where: Base-Base interactions energy: -446.533 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.245446 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -51.487 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: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -607.735905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.821947 (E_RNA) where: Base-Base interactions energy: -435.972 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.042 local terms energy: -171.808070 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.155944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.340196 (E_RNA) where: Base-Base interactions energy: -432.769 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.221 local terms energy: -153.349985 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.475 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: 313 Temperature: 1.100000 Total energy: -582.387500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.387500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.824659 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.005 local terms energy: -159.660888 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -561.121729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.121729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.035177 (E_RNA) where: Base-Base interactions energy: -418.522 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.579 local terms energy: -143.337137 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -579.380489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.646482 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.010 local terms energy: -153.096318 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -552.130646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.130646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860510 (E_RNA) where: Base-Base interactions energy: -409.675 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.111 local terms energy: -143.074446 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -568.470637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805169 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.002 local terms energy: -145.902132 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -478.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.432379 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -135.346 Base-Backbone interact. energy: -1.810 local terms energy: -116.424272 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 1.292 (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: 314 Temperature: 0.900000 Total energy: -612.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799113 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.139 local terms energy: -169.027109 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -598.219795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.219795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570324 (E_RNA) where: Base-Base interactions energy: -438.053 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.001 local terms energy: -161.248436 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -605.421217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597708 (E_RNA) where: Base-Base interactions energy: -445.043 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.001 local terms energy: -160.552879 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -592.452315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797693 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.006 local terms energy: -161.956909 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.065266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569513 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.001 local terms energy: -152.854567 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -567.459734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914801 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.000 local terms energy: -144.172746 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -563.526692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896350 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.303 local terms energy: -152.644164 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -560.939334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.298412 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.006 local terms energy: -150.030459 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -550.695916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251076 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.005 local terms energy: -132.220063 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -493.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.204575 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -133.680 Base-Backbone interact. energy: 1.396 local terms energy: -126.135147 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.871 (S_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: 315 Temperature: 0.900000 Total energy: -607.185565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267348 (E_RNA) where: Base-Base interactions energy: -438.833 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -168.433586 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.461 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -601.143322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225746 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -174.318 Base-Backbone interact. energy: -0.000 local terms energy: -159.340442 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -603.729774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.008965 (E_RNA) where: Base-Base interactions energy: -443.841 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.002 local terms energy: -160.165817 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.483844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905087 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.043 local terms energy: -160.032367 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -583.542461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.542461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.750377 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.217 local terms energy: -152.631427 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.616 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: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -579.520833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904958 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.736 local terms energy: -154.896483 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.163298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369025 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.165 local terms energy: -139.508879 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.073 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -571.010683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.010683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270803 (E_RNA) where: Base-Base interactions energy: -427.138 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.000 local terms energy: -144.574726 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -552.899743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.899743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.187150 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -155.329 Base-Backbone interact. energy: -0.009 local terms energy: -130.854528 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -499.134234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.358004 (E_RNA) where: Base-Base interactions energy: -383.396 where: short stacking energy: -142.555 Base-Backbone interact. energy: 1.954 local terms energy: -117.916717 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -36.501 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: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.867727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.867727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.082014 (E_RNA) where: Base-Base interactions energy: -447.565 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.001 local terms energy: -165.516853 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -50.630 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: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -599.994381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381479 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.492120 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231330 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.002 local terms energy: -164.085677 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -593.281329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439619 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.001 local terms energy: -149.506765 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -577.073908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323876 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.006 local terms energy: -148.398678 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -567.838762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166332 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.004 local terms energy: -147.007377 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -570.519082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.519082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890583 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.165 local terms energy: -150.406595 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -579.228628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.228628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.643334 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.002 local terms energy: -142.030441 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.640 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: 316 Temperature: 1.300000 Total energy: -491.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.739323 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -144.961 Base-Backbone interact. energy: 1.275 local terms energy: -120.974356 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -551.644245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.011394 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -167.727 Base-Backbone interact. energy: 0.538 local terms energy: -135.125350 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -612.614840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.614840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.669577 (E_RNA) where: Base-Base interactions energy: -444.796 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.000 local terms energy: -167.873010 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -608.017368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.259236 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.001 local terms energy: -168.100838 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.517 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -605.349303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.349303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.691379 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.238 local terms energy: -167.146005 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -584.888958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.640298 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.003 local terms energy: -167.465134 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -587.208800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736605 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.282 local terms energy: -159.535012 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -579.186132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517832 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.003 local terms energy: -148.311003 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.417 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -575.786714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.786714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924062 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.017 local terms energy: -149.167980 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -570.597595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013694 (E_RNA) where: Base-Base interactions energy: -426.705 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.003 local terms energy: -144.306112 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.259 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -487.525708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.525708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831963 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.791 local terms energy: -120.368424 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -538.842780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.842780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.436156 (E_RNA) where: Base-Base interactions energy: -402.982 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.005 local terms energy: -136.449192 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -616.490474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.490474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.683739 (E_RNA) where: Base-Base interactions energy: -451.832 where: short stacking energy: -176.077 Base-Backbone interact. energy: -0.004 local terms energy: -164.847893 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -53.040 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: 318 Temperature: 0.950000 Total energy: -605.277825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.685950 (E_RNA) where: Base-Base interactions energy: -439.492 where: short stacking energy: -174.385 Base-Backbone interact. energy: 0.610 local terms energy: -166.804250 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.609 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -594.516349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707376 (E_RNA) where: Base-Base interactions energy: -435.354 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.002 local terms energy: -159.351452 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -596.549452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.549452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.166289 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.239 local terms energy: -161.821582 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -592.279900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.892318 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.003 local terms energy: -166.208806 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -574.910051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.910051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.231122 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.003 local terms energy: -147.426699 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.531710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.816500 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -168.738 Base-Backbone interact. energy: -1.276 local terms energy: -152.410942 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -48.247 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: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.976017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219433 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.002 local terms energy: -156.745320 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -547.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988420 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.016 local terms energy: -132.800409 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -487.131913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.131913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.855209 (E_RNA) where: Base-Base interactions energy: -369.572 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.280 local terms energy: -119.267467 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -608.946774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.100308 (E_RNA) where: Base-Base interactions energy: -442.178 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.003 local terms energy: -166.919149 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.530 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -605.960416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.960416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206284 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.001 local terms energy: -158.270529 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -591.765990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.765990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006616 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.002 local terms energy: -153.805317 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.417740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.718183 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.017 local terms energy: -160.900750 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -575.826631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.402749 (E_RNA) where: Base-Base interactions energy: -423.382 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.014 local terms energy: -153.006947 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -569.503327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756754 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.151 local terms energy: -150.556750 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -591.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597348 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -160.310116 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.023 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -554.290370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776319 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.001 local terms energy: -136.366616 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -545.817255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.817255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.197664 (E_RNA) where: Base-Base interactions energy: -410.848 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.007 local terms energy: -135.343303 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -506.972024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.903980 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -136.558 Base-Backbone interact. energy: 0.545 local terms energy: -139.484181 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -607.150790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.150790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612873 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.001 local terms energy: -169.487678 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.690 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -607.199323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.199323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.278667 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -172.249 Base-Backbone interact. energy: -0.520 local terms energy: -165.942884 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -52.390 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: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.737801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.906275 (E_RNA) where: Base-Base interactions energy: -433.145 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.292 local terms energy: -162.587934 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.566567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.720768 (E_RNA) where: Base-Base interactions energy: -431.646 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.002 local terms energy: -159.072363 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.965 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.837765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256063 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.367 local terms energy: -154.498563 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -566.829822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238583 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.028 local terms energy: -152.023092 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -47.494 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -558.451821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888262 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.003 local terms energy: -137.577666 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -49.115 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: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -573.432525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276796 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -163.029 Base-Backbone interact. energy: -0.124 local terms energy: -152.985521 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -554.929688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350510 (E_RNA) where: Base-Base interactions energy: -409.672 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.211 local terms energy: -146.563362 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -499.135896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.135896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.436307 (E_RNA) where: Base-Base interactions energy: -366.262 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.737 local terms energy: -133.063047 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -609.650465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.683699 (E_RNA) where: Base-Base interactions energy: -448.075 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.000 local terms energy: -161.608353 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.662 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: 321 Temperature: 0.950000 Total energy: -610.319710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570716 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.593 local terms energy: -167.209713 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.947908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073658 (E_RNA) where: Base-Base interactions energy: -444.062 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.003 local terms energy: -150.008992 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -589.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.145719 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.000 local terms energy: -153.134582 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -576.014839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.014839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942492 (E_RNA) where: Base-Base interactions energy: -426.142 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.007 local terms energy: -150.793494 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -583.753223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.021966 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.124 local terms energy: -160.833206 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -560.373276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.684473 (E_RNA) where: Base-Base interactions energy: -418.477 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.004 local terms energy: -142.203264 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -561.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758154 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.010 local terms energy: -139.947716 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -559.295801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.651982 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.239 local terms energy: -146.804464 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -496.814351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.814351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.671264 (E_RNA) where: Base-Base interactions energy: -375.125 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.446 local terms energy: -123.100897 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -619.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.846951 (E_RNA) where: Base-Base interactions energy: -451.440 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.289 local terms energy: -168.118054 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -53.478 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: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -604.316089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.590693 (E_RNA) where: Base-Base interactions energy: -444.698 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.197 local terms energy: -159.694866 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.015127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.015127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.289015 (E_RNA) where: Base-Base interactions energy: -442.275 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.001 local terms energy: -157.013111 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -48.260 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -584.980617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.980617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.339427 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -163.842 Base-Backbone interact. energy: -0.001 local terms energy: -149.969832 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -582.712053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961595 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.022 local terms energy: -158.494310 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -583.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.058254 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.077 local terms energy: -165.125029 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -561.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.887707 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.003 local terms energy: -147.088024 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -559.206200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450379 (E_RNA) where: Base-Base interactions energy: -424.552 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.004 local terms energy: -134.894228 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -46.634 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: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -548.573998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082678 (E_RNA) where: Base-Base interactions energy: -408.047 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.007 local terms energy: -141.028850 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -497.024025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.024025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.499765 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -136.907 Base-Backbone interact. energy: 2.085 local terms energy: -125.768546 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -612.758594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.758594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850323 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -172.426 Base-Backbone interact. energy: 0.486 local terms energy: -166.611855 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.747 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: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -611.893696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895811 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.001 local terms energy: -168.038195 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.074 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: 323 Temperature: 1.000000 Total energy: -597.887428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.887428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197621 (E_RNA) where: Base-Base interactions energy: -437.798 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.394 local terms energy: -160.005184 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.677 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -580.900733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.219601 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.280 local terms energy: -144.431957 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.368 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -584.633541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.795857 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.002 local terms energy: -153.849034 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -578.560431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.560431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818048 (E_RNA) where: Base-Base interactions energy: -429.734 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.013 local terms energy: -149.071363 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -559.749752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037136 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.003 local terms energy: -148.047460 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -554.452154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845874 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.437 local terms energy: -143.475993 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -541.202268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623620 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -156.922 Base-Backbone interact. energy: 0.008 local terms energy: -122.433850 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -48.751 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -484.207759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.207759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.257572 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -140.382 Base-Backbone interact. energy: -1.501 local terms energy: -105.418515 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.050 (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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -608.119873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.441941 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.002 local terms energy: -166.288796 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -601.214740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.214740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.562052 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.001 local terms energy: -160.859901 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -600.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660738 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.003 local terms energy: -164.190372 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -586.237116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.473563 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.044 local terms energy: -150.235720 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -49.581 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: 324 Temperature: 1.100000 Total energy: -593.671519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.671519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.932660 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.002 local terms energy: -159.161449 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -27.514 tors. eta vs tors. theta energy: -50.389 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -578.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.843422 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.176 local terms energy: -155.396489 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -563.444714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.578393 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.003 local terms energy: -138.220523 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -569.619087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.619087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.037346 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.632 local terms energy: -152.108373 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -561.394992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693948 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.001 local terms energy: -142.881633 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -486.809211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.089146 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -131.439 Base-Backbone interact. energy: -0.868 local terms energy: -128.515573 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -618.812366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.812366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863392 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -176.242 Base-Backbone interact. energy: -0.001 local terms energy: -164.018478 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -51.128 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: 325 Temperature: 0.950000 Total energy: -603.751878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.208541 (E_RNA) where: Base-Base interactions energy: -441.433 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.002 local terms energy: -162.773894 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -602.718979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.156924 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -175.263 Base-Backbone interact. energy: -0.001 local terms energy: -162.311145 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -604.862002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.862002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182801 (E_RNA) where: Base-Base interactions energy: -444.013 where: short stacking energy: -169.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.168931 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -580.133491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.462792 (E_RNA) where: Base-Base interactions energy: -428.327 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.067 local terms energy: -152.068427 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -589.772205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.113879 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.004 local terms energy: -157.388212 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -569.834483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141675 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -134.569127 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -564.571236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.571236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879828 (E_RNA) where: Base-Base interactions energy: -419.303 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.000 local terms energy: -145.576240 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -537.539702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.539702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194693 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.002 local terms energy: -141.570681 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -513.139585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.139585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.490171 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -148.145 Base-Backbone interact. energy: 0.519 local terms energy: -121.787020 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -35.684 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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.162925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.162925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.609472 (E_RNA) where: Base-Base interactions energy: -447.016 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.211 local terms energy: -165.382357 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -595.824283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.824283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.982733 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.010 local terms energy: -156.727151 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -588.803659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.803659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.048971 (E_RNA) where: Base-Base interactions energy: -435.654 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.257 local terms energy: -153.137805 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -599.444219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552687 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.332 local terms energy: -165.125797 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.109 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: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -592.865227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325512 (E_RNA) where: Base-Base interactions energy: -438.799 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.001 local terms energy: -154.525513 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -578.493951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837372 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.043 local terms energy: -150.366429 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -48.569 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -567.023640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.023640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596567 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -159.799 Base-Backbone interact. energy: 1.672 local terms energy: -153.793968 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -570.629895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.856976 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.015 local terms energy: -149.170742 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -498.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.419793 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.314 local terms energy: -135.403170 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -552.983648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334895 (E_RNA) where: Base-Base interactions energy: -411.439 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.293 local terms energy: -141.603504 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.408 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -606.890327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916419 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.003 local terms energy: -167.441864 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -51.840 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: 327 Temperature: 0.950000 Total energy: -592.709825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.845400 (E_RNA) where: Base-Base interactions energy: -438.265 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.421 local terms energy: -154.160262 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.597 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -603.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.110167 (E_RNA) where: Base-Base interactions energy: -443.130 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.979422 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.407 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -592.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999641 (E_RNA) where: Base-Base interactions energy: -438.286 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.003 local terms energy: -154.711237 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.916 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: 327 Temperature: 1.100000 Total energy: -594.251773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.251773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579267 (E_RNA) where: Base-Base interactions energy: -438.253 where: short stacking energy: -170.483 Base-Backbone interact. energy: -0.000 local terms energy: -156.325571 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.303 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: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -566.085003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.085003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482287 (E_RNA) where: Base-Base interactions energy: -425.695 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.002 local terms energy: -140.785191 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -583.573992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.902024 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.011 local terms energy: -153.519592 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -521.257000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.914679 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.673 local terms energy: -129.478807 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -557.435559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684519 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -133.107671 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.023 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -555.626806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.626806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564110 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.002 local terms energy: -142.042852 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -612.898200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.898200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931607 (E_RNA) where: Base-Base interactions energy: -439.654 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.001 local terms energy: -173.276315 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -602.414171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881845 (E_RNA) where: Base-Base interactions energy: -434.369 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.001 local terms energy: -168.512384 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -594.812616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.116447 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -174.715 Base-Backbone interact. energy: -0.123 local terms energy: -157.283226 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -590.467227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.709588 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.122 local terms energy: -154.009960 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.749 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -577.390855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.390855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.471869 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.132 local terms energy: -154.536114 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.526 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: 328 Temperature: 1.150000 Total energy: -579.120903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599923 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.008 local terms energy: -154.200660 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -582.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443959 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.000 local terms energy: -148.696341 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -513.384788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.594849 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -138.770 Base-Backbone interact. energy: 0.803 local terms energy: -141.038089 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -547.555425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.555425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376527 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.004 local terms energy: -135.985405 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -542.000767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.000767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.495368 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.127 local terms energy: -131.489577 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -612.995571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.995571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200647 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.576 local terms energy: -166.444482 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -598.528507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917293 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.414 local terms energy: -161.787609 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.395260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.395260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.716208 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.002 local terms energy: -163.299449 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.309 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.534755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651437 (E_RNA) where: Base-Base interactions energy: -441.802 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.000 local terms energy: -156.849286 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.892 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -589.935831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.450554 (E_RNA) where: Base-Base interactions energy: -426.797 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -163.652256 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -582.829935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.829935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.132966 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.006 local terms energy: -150.205337 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -577.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368275 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.497 local terms energy: -149.386284 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -567.284297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535187 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -144.232255 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -495.118149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.501164 (E_RNA) where: Base-Base interactions energy: -371.435 where: short stacking energy: -139.750 Base-Backbone interact. energy: 0.671 local terms energy: -128.737120 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -548.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.858734 (E_RNA) where: Base-Base interactions energy: -398.583 where: short stacking energy: -148.583 Base-Backbone interact. energy: -0.003 local terms energy: -150.273316 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.090748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.090748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.337846 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.159759 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -611.530624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.530624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.791714 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -170.941 Base-Backbone interact. energy: -0.000 local terms energy: -168.627814 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -606.580724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693004 (E_RNA) where: Base-Base interactions energy: -438.840 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.002 local terms energy: -167.850993 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -594.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590455 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.013 local terms energy: -155.659852 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -589.267224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.777117 (E_RNA) where: Base-Base interactions energy: -436.665 where: short stacking energy: -173.098 Base-Backbone interact. energy: 3.191 local terms energy: -156.553769 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.891429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636852 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -167.515 Base-Backbone interact. energy: -0.002 local terms energy: -145.496808 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -574.580054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.580054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331900 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.000 local terms energy: -152.999274 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -572.119165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.119165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.370549 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.002 local terms energy: -146.887670 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -571.618626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.618626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.725022 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.125 local terms energy: -147.233112 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -49.286 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: 330 Temperature: 1.350000 Total energy: -499.413642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.413642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021717 (E_RNA) where: Base-Base interactions energy: -370.178 where: short stacking energy: -136.813 Base-Backbone interact. energy: 1.066 local terms energy: -134.909874 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -615.403208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.403208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.706775 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.075 local terms energy: -169.076284 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -611.350945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.645626 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.000 local terms energy: -169.537427 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -52.789 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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -603.000975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.000975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.191894 (E_RNA) where: Base-Base interactions energy: -446.785 where: short stacking energy: -175.663 Base-Backbone interact. energy: -0.002 local terms energy: -156.405620 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -584.291682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.291682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.541406 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.003 local terms energy: -156.296793 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.179 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -581.950638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.950638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280752 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.006 local terms energy: -154.119684 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -578.676810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.676810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.950062 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.683335 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.053 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -582.450844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.450844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570343 (E_RNA) where: Base-Base interactions energy: -425.913 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.009 local terms energy: -156.647912 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -559.124705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.124705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.853582 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.003 local terms energy: -153.707189 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -562.003761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468823 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.270 local terms energy: -145.572819 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -50.850 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -493.836543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801398 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -142.189 Base-Backbone interact. energy: 6.054 local terms energy: -131.029557 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -617.861750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.861750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.080600 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.003 local terms energy: -172.503538 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.484 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.146422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246894 (E_RNA) where: Base-Base interactions energy: -445.871 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.160 local terms energy: -156.215814 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -47.698 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -591.839728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.005778 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.001 local terms energy: -164.756088 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.553 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -590.409853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.858509 (E_RNA) where: Base-Base interactions energy: -431.355 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.048 local terms energy: -159.455641 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -592.254457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440579 (E_RNA) where: Base-Base interactions energy: -436.807 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.006 local terms energy: -155.732597 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -587.774816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.774816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992641 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.920152 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -563.994943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.994943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308768 (E_RNA) where: Base-Base interactions energy: -422.340 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.011 local terms energy: -141.958248 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -560.539991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936736 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.126 local terms energy: -148.893690 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -559.220889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.437329 (E_RNA) where: Base-Base interactions energy: -427.412 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.002 local terms energy: -132.023427 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.662 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: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -500.511357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.511357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.179495 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -141.928 Base-Backbone interact. energy: 10.729 local terms energy: -138.286143 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.890815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137614 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.000 local terms energy: -169.016013 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -609.872475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.872475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.017859 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.001 local terms energy: -165.020169 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -600.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085033 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.242 local terms energy: -157.479690 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -591.583077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855927 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.238 local terms energy: -155.105918 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.160 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -578.116623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.116623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.330606 (E_RNA) where: Base-Base interactions energy: -429.527 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.123 local terms energy: -149.393614 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -574.913417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.633324 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.003 local terms energy: -154.081857 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -577.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.653919 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.455 local terms energy: -152.309212 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -556.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.848755 (E_RNA) where: Base-Base interactions energy: -407.039 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.078 local terms energy: -149.732624 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -560.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068616 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.000 local terms energy: -150.242173 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -486.425804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.425804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.458029 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -130.110 Base-Backbone interact. energy: 0.857 local terms energy: -128.309279 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.660428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.660428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250773 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.004 local terms energy: -174.136297 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.171177 (E_RNA) where: Base-Base interactions energy: -447.519 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.650789 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -601.781624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048324 (E_RNA) where: Base-Base interactions energy: -436.943 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.104851 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -596.977792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177974 (E_RNA) where: Base-Base interactions energy: -431.954 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.045 local terms energy: -165.178995 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -587.094237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.495806 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.001 local terms energy: -155.266772 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -574.945099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210179 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.122 local terms energy: -148.664464 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -563.729720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900857 (E_RNA) where: Base-Base interactions energy: -416.135 where: short stacking energy: -156.373 Base-Backbone interact. energy: -0.122 local terms energy: -147.644028 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -45.951 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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -576.142730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.572892 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.001 local terms energy: -165.130359 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -554.223103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659419 (E_RNA) where: Base-Base interactions energy: -412.826 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.005 local terms energy: -141.828331 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -472.146722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.146722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.520215 (E_RNA) where: Base-Base interactions energy: -356.953 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.940 local terms energy: -119.627518 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -613.886726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.886726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.129572 (E_RNA) where: Base-Base interactions energy: -447.020 where: short stacking energy: -176.068 Base-Backbone interact. energy: -0.001 local terms energy: -167.108876 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.976583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.976583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.064040 (E_RNA) where: Base-Base interactions energy: -443.145 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.002 local terms energy: -164.916997 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.803 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: 335 Temperature: 1.000000 Total energy: -595.122746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250313 (E_RNA) where: Base-Base interactions energy: -441.963 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.042 local terms energy: -153.245256 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -593.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798491 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.246 local terms energy: -167.807337 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.834 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -588.635051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.635051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.818190 (E_RNA) where: Base-Base interactions energy: -429.959 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.001 local terms energy: -158.857873 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -52.460 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: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.179437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.179437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313018 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.000 local terms energy: -156.784283 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -574.331660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.331660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.790097 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -161.934 Base-Backbone interact. energy: -0.240 local terms energy: -154.487883 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.654 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -566.564479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.056002 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.001 local terms energy: -145.633909 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -559.696187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076906 (E_RNA) where: Base-Base interactions energy: -417.088 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.019 local terms energy: -142.970341 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.978 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -473.641543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.641543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717661 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -131.015 Base-Backbone interact. energy: 1.551 local terms energy: -125.662086 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -612.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.817196 (E_RNA) where: Base-Base interactions energy: -446.676 where: short stacking energy: -174.654 Base-Backbone interact. energy: -0.001 local terms energy: -166.140529 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -602.402219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.402219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574490 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.004 local terms energy: -166.752748 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -594.816418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.053583 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.001 local terms energy: -159.057148 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -601.281221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.281221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661818 (E_RNA) where: Base-Base interactions energy: -437.575 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.002 local terms energy: -164.084935 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.542 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: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -581.825402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.825402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.104676 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.054898 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -578.213202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.554285 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.008 local terms energy: -148.706055 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -573.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119331 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.002 local terms energy: -153.135714 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.183980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.183980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551375 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.003 local terms energy: -144.620734 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -542.408229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.576053 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.280 local terms energy: -145.656696 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -501.384364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.114288 (E_RNA) where: Base-Base interactions energy: -370.675 where: short stacking energy: -133.562 Base-Backbone interact. energy: -0.019 local terms energy: -131.421095 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -616.832065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.832065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.425781 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.002 local terms energy: -170.725793 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -613.815564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972843 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.000 local terms energy: -168.386476 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -53.301 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -592.935565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179273 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.001 local terms energy: -149.631752 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.336495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584581 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -171.255 Base-Backbone interact. energy: -0.001 local terms energy: -150.959185 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.074202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.074202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209949 (E_RNA) where: Base-Base interactions energy: -434.526 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.122 local terms energy: -153.561604 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -47.112 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: 337 Temperature: 1.150000 Total energy: -572.183335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.551277 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.001 local terms energy: -148.128970 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -567.832065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.832065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.350856 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -144.071365 where: bonds (distance) C4'-P energy: -9.062 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.184 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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -560.358433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.534362 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.122 local terms energy: -141.498464 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -556.540918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.540918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240235 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.639 local terms energy: -153.306244 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -500.712605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.712605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.353749 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -130.554 Base-Backbone interact. energy: 1.637 local terms energy: -135.724611 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -614.530379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.530379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.548234 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.395 local terms energy: -169.551455 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -602.010960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289583 (E_RNA) where: Base-Base interactions energy: -440.339 where: short stacking energy: -174.300 Base-Backbone interact. energy: -0.001 local terms energy: -161.949923 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -595.236807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.236807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.313497 (E_RNA) where: Base-Base interactions energy: -440.333 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.239 local terms energy: -154.742195 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -49.832 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: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.989065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174199 (E_RNA) where: Base-Base interactions energy: -437.423 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.239 local terms energy: -156.511968 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.944 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: 338 Temperature: 1.100000 Total energy: -581.443194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.487023 (E_RNA) where: Base-Base interactions energy: -444.054 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.002 local terms energy: -137.430330 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -46.377 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: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -583.080579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.080579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.600950 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.002 local terms energy: -149.485117 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -48.595 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -573.052438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371302 (E_RNA) where: Base-Base interactions energy: -418.878 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.292 local terms energy: -154.201449 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -563.411290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653637 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.001 local terms energy: -143.631100 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -47.291 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -559.446983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.446983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.105691 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -163.817 Base-Backbone interact. energy: -1.149 local terms energy: -148.765954 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -499.260834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.260834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893837 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -131.830 Base-Backbone interact. energy: 2.459 local terms energy: -127.975046 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -617.888142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.888142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.956352 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -173.333 Base-Backbone interact. energy: -0.002 local terms energy: -170.612462 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -50.202 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: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -601.688579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.688579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752145 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -170.239 Base-Backbone interact. energy: 0.492 local terms energy: -162.138614 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -598.118678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404243 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.310 local terms energy: -157.922394 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -48.515 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.652709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.652709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080468 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.122 local terms energy: -155.544169 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.310297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455176 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.042 local terms energy: -158.448263 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -577.471635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.571633 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.412 local terms energy: -144.834977 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -574.787543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252473 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.001 local terms energy: -150.046237 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.769 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -556.720789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.720789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984897 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.001 local terms energy: -141.284699 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -48.203 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: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -549.504899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.001889 (E_RNA) where: Base-Base interactions energy: -402.387 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.012 local terms energy: -147.974878 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -511.157639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.157639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.769947 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -143.416 Base-Backbone interact. energy: 1.569 local terms energy: -129.937485 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.157673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254643 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.156 local terms energy: -157.328035 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -606.980663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.035271 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.001 local terms energy: -169.977534 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -596.727257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.998013 (E_RNA) where: Base-Base interactions energy: -443.689 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.002 local terms energy: -153.307079 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -583.170167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.170167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238891 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.001 local terms energy: -158.316248 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -51.912 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: 340 Temperature: 1.100000 Total energy: -584.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.049895 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.001 local terms energy: -149.353716 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747690 (E_RNA) where: Base-Base interactions energy: -423.842 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.002 local terms energy: -150.904010 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.429 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: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -585.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.794829 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.002 local terms energy: -148.566358 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -564.163767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692032 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.002 local terms energy: -148.151413 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -546.674716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.674716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149624 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.001 local terms energy: -139.207490 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -502.361125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.361125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.856908 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -144.058 Base-Backbone interact. energy: 2.358 local terms energy: -136.216693 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -612.882534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.882534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.088990 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.041 local terms energy: -167.650277 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -617.065306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.065306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.276650 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -175.449 Base-Backbone interact. energy: -0.160 local terms energy: -169.175291 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -25.433 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -594.419439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740478 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.003 local terms energy: -163.054003 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.296 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -588.583535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.583535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749929 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.003 local terms energy: -149.989354 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.263 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: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.982591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.982591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095371 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -152.646952 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.019 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -579.972625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.477661 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.027 local terms energy: -158.818084 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -573.942730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204671 (E_RNA) where: Base-Base interactions energy: -432.479 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -141.725189 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -554.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198408 (E_RNA) where: Base-Base interactions energy: -417.011 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.001 local terms energy: -139.001473 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -555.089513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.339618 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.028 local terms energy: -144.065893 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.358 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: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -497.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.413328 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.140 local terms energy: -131.421692 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.887896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.994998 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -174.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.252298 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -596.431572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.431572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542827 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.017 local terms energy: -163.341450 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.030 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: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.769878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924435 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.000 local terms energy: -160.523238 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -591.792832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007389 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.005 local terms energy: -153.145554 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -593.725091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915259 (E_RNA) where: Base-Base interactions energy: -429.819 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.001 local terms energy: -164.550136 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -586.332261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.332261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.862687 (E_RNA) where: Base-Base interactions energy: -428.070 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.579 local terms energy: -158.213977 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -51.920 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -577.469345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741968 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.002 local terms energy: -154.221122 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -49.270 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -574.585383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914725 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.000 local terms energy: -146.325722 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -546.112755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.112755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.474511 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.634 local terms energy: -139.514695 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -508.541416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.541416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330719 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.296 local terms energy: -129.149650 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.882110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.882110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969687 (E_RNA) where: Base-Base interactions energy: -451.802 where: short stacking energy: -175.740 Base-Backbone interact. energy: 0.140 local terms energy: -160.307408 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -599.821718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029278 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -164.131645 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -49.955 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -592.202136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.316823 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.004 local terms energy: -161.174427 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -583.685701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.685701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.078829 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.801 local terms energy: -153.496638 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.341 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.893180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.893180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.346193 (E_RNA) where: Base-Base interactions energy: -433.720 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.239 local terms energy: -156.387680 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -591.937292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.163188 (E_RNA) where: Base-Base interactions energy: -437.505 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.007 local terms energy: -154.651070 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -574.261634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.261634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.927115 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.001 local terms energy: -142.909454 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -556.725196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.725196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153813 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.292 local terms energy: -146.948796 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -46.882 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -570.179990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.179990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.429284 (E_RNA) where: Base-Base interactions energy: -423.127 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.004 local terms energy: -149.138394 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -483.899420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.616252 (E_RNA) where: Base-Base interactions energy: -368.624 where: short stacking energy: -140.745 Base-Backbone interact. energy: -0.627 local terms energy: -122.365183 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.840755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.840755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911498 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.122 local terms energy: -167.983775 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.090 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: 344 Temperature: 0.950000 Total energy: -604.949760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046154 (E_RNA) where: Base-Base interactions energy: -443.556 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.007 local terms energy: -161.483210 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.588 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: 344 Temperature: 1.000000 Total energy: -588.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044875 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.004 local terms energy: -160.421923 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -594.189095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.189095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.369668 (E_RNA) where: Base-Base interactions energy: -434.000 where: short stacking energy: -171.167 Base-Backbone interact. energy: 0.093 local terms energy: -160.462491 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.126 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -584.598988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007215 (E_RNA) where: Base-Base interactions energy: -436.264 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.004 local terms energy: -148.739020 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -576.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.746428 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.003 local terms energy: -155.294295 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -574.007031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448956 (E_RNA) where: Base-Base interactions energy: -418.531 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.006 local terms energy: -155.912416 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -573.451474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.893241 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.007 local terms energy: -144.483814 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -509.659113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.034384 (E_RNA) where: Base-Base interactions energy: -374.722 where: short stacking energy: -137.102 Base-Backbone interact. energy: -0.313 local terms energy: -135.999562 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -548.787899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.787899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.937262 (E_RNA) where: Base-Base interactions energy: -411.659 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.083 local terms energy: -137.195117 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -607.383613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.383613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626611 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -170.547 Base-Backbone interact. energy: -0.001 local terms energy: -163.522266 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -596.597680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.597680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830132 (E_RNA) where: Base-Base interactions energy: -443.876 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.002 local terms energy: -152.951987 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.195 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.032232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.458965 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.018 local terms energy: -152.377679 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -600.031627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.031627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.325199 (E_RNA) where: Base-Base interactions energy: -439.842 where: short stacking energy: -170.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.481794 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -594.648750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898237 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.004 local terms energy: -170.766530 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -570.251790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.366843 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.002 local terms energy: -148.230922 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.664 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -577.949445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419879 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.580 local terms energy: -151.508442 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -47.214 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -557.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378467 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -155.038 Base-Backbone interact. energy: -0.006 local terms energy: -137.010606 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -500.831658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.831658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313311 (E_RNA) where: Base-Base interactions energy: -375.742 where: short stacking energy: -135.299 Base-Backbone interact. energy: 3.005 local terms energy: -128.575951 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -559.035625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418178 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.014 local terms energy: -143.674567 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -48.089 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: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.734200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.734200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776320 (E_RNA) where: Base-Base interactions energy: -447.527 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.001 local terms energy: -161.248191 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.903620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151068 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.002 local terms energy: -161.140217 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -602.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564270 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -164.745276 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.765 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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -583.536607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694161 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.001 local terms energy: -161.975131 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -600.084444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.319297 (E_RNA) where: Base-Base interactions energy: -437.342 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.240 local terms energy: -162.737022 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -578.195709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.195709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527726 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -164.287 Base-Backbone interact. energy: -0.002 local terms energy: -151.821730 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.676 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -569.876360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053956 (E_RNA) where: Base-Base interactions energy: -421.179 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.002 local terms energy: -148.872467 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -564.324245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581572 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.002 local terms energy: -151.670811 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -571.293779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454431 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.001 local terms energy: -147.144005 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -49.561 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: 346 Temperature: 1.350000 Total energy: -495.743124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.743124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.443260 (E_RNA) where: Base-Base interactions energy: -376.748 where: short stacking energy: -140.102 Base-Backbone interact. energy: -0.872 local terms energy: -119.823145 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -620.495984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.495984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.812530 (E_RNA) where: Base-Base interactions energy: -450.783 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.002 local terms energy: -170.068609 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -608.425958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.425958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.644549 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.122 local terms energy: -167.799699 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -600.117529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.117529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316570 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.005 local terms energy: -157.163124 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.389701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.389701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671639 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.594 local terms energy: -157.078834 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -586.343022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.343022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.590547 (E_RNA) where: Base-Base interactions energy: -436.346 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -150.243431 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -577.264465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629514 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -161.652 Base-Backbone interact. energy: 2.179 local terms energy: -157.867519 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -51.974 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -567.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549592 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.001 local terms energy: -143.000792 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -50.075 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -575.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.734787 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.001 local terms energy: -146.042473 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -549.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.801159 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.007 local terms energy: -140.832135 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -503.348474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.348474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588520 (E_RNA) where: Base-Base interactions energy: -364.130 where: short stacking energy: -136.931 Base-Backbone interact. energy: -0.078 local terms energy: -140.380872 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -617.924639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.924639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.115733 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -173.311 Base-Backbone interact. energy: -0.000 local terms energy: -174.717058 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.745845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.745845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992708 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.000 local terms energy: -160.920199 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.409974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614773 (E_RNA) where: Base-Base interactions energy: -444.287 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.156 local terms energy: -155.170944 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -595.140866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.140866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.301952 (E_RNA) where: Base-Base interactions energy: -439.455 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.846433 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.592 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -598.040957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067839 (E_RNA) where: Base-Base interactions energy: -441.327 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.006 local terms energy: -159.500545 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.766 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -579.449090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.449090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609755 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.007 local terms energy: -145.589845 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -575.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412367 (E_RNA) where: Base-Base interactions energy: -432.195 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.010 local terms energy: -144.207733 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.709 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -567.561846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.561846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646135 (E_RNA) where: Base-Base interactions energy: -428.494 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.010 local terms energy: -139.142281 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -46.233 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: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -505.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718857 (E_RNA) where: Base-Base interactions energy: -369.674 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.346 local terms energy: -137.698073 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -547.169519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.453483 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.002 local terms energy: -130.076950 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.921 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: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -610.113745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.153780 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -174.789 Base-Backbone interact. energy: -0.122 local terms energy: -161.375020 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -603.950464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.950464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.005089 (E_RNA) where: Base-Base interactions energy: -443.397 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.007 local terms energy: -160.601712 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -598.300392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420367 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.002 local terms energy: -153.587294 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.484 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: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -595.115603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490634 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.043 local terms energy: -165.657384 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -592.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.623911 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -159.537 Base-Backbone interact. energy: -0.007 local terms energy: -169.144156 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -582.826241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.826241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.345349 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.158 local terms energy: -154.050971 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -565.279868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.279868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.664569 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.170 local terms energy: -140.452360 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -569.194019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.194019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540841 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.043 local terms energy: -139.420497 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -515.995934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.995934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704913 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.465 local terms energy: -125.752197 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -539.653045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.653045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183119 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.010 local terms energy: -118.686711 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -45.187 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: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -612.843041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.843041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.925492 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.240 local terms energy: -168.008689 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -597.192596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.408744 (E_RNA) where: Base-Base interactions energy: -446.099 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.002 local terms energy: -151.307941 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.968 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: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -598.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.646048 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.001 local terms energy: -151.435922 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -596.317880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582034 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -174.033 Base-Backbone interact. energy: -0.001 local terms energy: -151.891804 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -50.131 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -590.909608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.054040 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.241 local terms energy: -151.411385 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -582.452664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.951841 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.022 local terms energy: -159.527978 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -575.653243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.653243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.773823 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -146.306707 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -567.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.948471 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.005 local terms energy: -143.106337 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -49.382 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -559.229892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.229892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608193 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.003 local terms energy: -137.002005 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -49.786 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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -494.999359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.999359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281352 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -140.704 Base-Backbone interact. energy: 3.653 local terms energy: -126.217016 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -616.260903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.260903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.400871 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -172.983 Base-Backbone interact. energy: -0.000 local terms energy: -165.541046 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.357 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -608.010265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.010265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.198399 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -172.437 Base-Backbone interact. energy: -0.625 local terms energy: -168.181158 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -52.786 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: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -595.504045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803700 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.001 local terms energy: -156.424026 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -49.032 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -588.573974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.928728 (E_RNA) where: Base-Base interactions energy: -433.812 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.004 local terms energy: -155.113286 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -47.359 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -591.266143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.266143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868467 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.000 local terms energy: -159.653212 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.829 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: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -589.034002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.034002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341873 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.125 local terms energy: -166.297589 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -576.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197878 (E_RNA) where: Base-Base interactions energy: -428.104 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.004 local terms energy: -149.089776 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -568.577974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.577974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.110679 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.021 local terms energy: -139.686356 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -559.153687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.718498 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.274310 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -491.580984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.580984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.950518 (E_RNA) where: Base-Base interactions energy: -372.439 where: short stacking energy: -133.943 Base-Backbone interact. energy: 1.190 local terms energy: -120.701413 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -610.390416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.620138 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -175.250 Base-Backbone interact. energy: -0.239 local terms energy: -163.048369 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -598.940622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.940622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.184688 (E_RNA) where: Base-Base interactions energy: -441.362 where: short stacking energy: -174.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.820906 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.538 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -601.155399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.259533 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.002 local terms energy: -155.229838 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -50.762 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -586.130587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.130587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.635478 (E_RNA) where: Base-Base interactions energy: -443.751 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.002 local terms energy: -142.882573 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -585.354434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.618064 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.549786 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -49.198 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: 352 Temperature: 1.150000 Total energy: -577.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393200 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.136 local terms energy: -149.010581 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -588.300130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771859 (E_RNA) where: Base-Base interactions energy: -435.925 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.943 local terms energy: -151.904593 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -570.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179498 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.003 local terms energy: -153.855414 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.172 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -559.350463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.350463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576023 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.168 local terms energy: -138.855163 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -50.262 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -492.175303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.175303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871768 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.952 local terms energy: -123.992944 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -608.263331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332079 (E_RNA) where: Base-Base interactions energy: -443.392 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.001 local terms energy: -164.939444 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -605.855014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.855014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100281 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.010 local terms energy: -159.479232 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.316985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.542891 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.000 local terms energy: -155.265565 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -51.384 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: 353 Temperature: 1.050000 Total energy: -587.660058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046724 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -161.229 Base-Backbone interact. energy: -0.001 local terms energy: -155.870213 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.071 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -579.830496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.830496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160501 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.220 local terms energy: -144.195666 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -599.760815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951988 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -164.745868 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -50.836 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: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -576.159662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.531151 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.004 local terms energy: -159.665244 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -572.465185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.557217 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -146.074261 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -587.799942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087140 (E_RNA) where: Base-Base interactions energy: -419.665 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.044 local terms energy: -168.378274 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.120 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -502.700932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.700932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.289086 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -133.770 Base-Backbone interact. energy: 0.246 local terms energy: -130.671315 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -614.671504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.671504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872391 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.000 local terms energy: -170.098755 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -49.952 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: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -613.677967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900966 (E_RNA) where: Base-Base interactions energy: -452.484 where: short stacking energy: -177.421 Base-Backbone interact. energy: -0.004 local terms energy: -161.413180 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -600.263449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.263449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754077 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.001 local terms energy: -163.901057 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.112 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: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -590.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.643629 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.001 local terms energy: -151.259265 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -47.729 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -589.448320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.448320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.548766 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.004 local terms energy: -158.939058 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -583.591665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.898796 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -163.131 Base-Backbone interact. energy: 0.365 local terms energy: -161.355571 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -572.796133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370639 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.031 local terms energy: -148.547832 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.913 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -577.601498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016933 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.166 local terms energy: -153.373544 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.327 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -554.914618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454948 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.242 local terms energy: -138.116460 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -502.036283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.036283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.720813 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.469 local terms energy: -127.621457 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -613.530040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.530040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561141 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.465553 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.007108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.007108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167483 (E_RNA) where: Base-Base interactions energy: -443.591 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.002 local terms energy: -158.574658 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -597.267308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505027 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.833714 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -591.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.691763 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.157 local terms energy: -155.102835 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -583.509124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712483 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.002 local terms energy: -159.813804 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -582.419452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.419452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833954 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.014 local terms energy: -151.173278 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.418 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: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -570.601337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977888 (E_RNA) where: Base-Base interactions energy: -428.519 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.001 local terms energy: -142.457759 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -48.996 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -570.510885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.564794 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.046 local terms energy: -151.765486 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.799 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -551.155761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.155761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.623860 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.003 local terms energy: -147.230101 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -47.741 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: 355 Temperature: 1.350000 Total energy: -499.126691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.126691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110436 (E_RNA) where: Base-Base interactions energy: -371.711 where: short stacking energy: -136.835 Base-Backbone interact. energy: 4.894 local terms energy: -133.293697 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -613.563110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.592646 (E_RNA) where: Base-Base interactions energy: -450.104 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.002 local terms energy: -163.486516 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.459990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756689 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.000 local terms energy: -165.503573 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.546824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.546824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.016560 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.000 local terms energy: -156.434350 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394722 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.092238 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -587.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154341 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.157 local terms energy: -158.062876 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -573.678495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.678495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998661 (E_RNA) where: Base-Base interactions energy: -421.762 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.066 local terms energy: -152.170940 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -50.482 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: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -571.313791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.313791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.011640 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.092 local terms energy: -148.823342 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -572.519984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991594 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.001 local terms energy: -153.922774 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -552.302043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.302043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.919750 (E_RNA) where: Base-Base interactions energy: -408.527 where: short stacking energy: -156.008 Base-Backbone interact. energy: -0.001 local terms energy: -145.418034 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -493.362164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.362164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.412023 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -141.222 Base-Backbone interact. energy: 1.483 local terms energy: -130.012684 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.567711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.567711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766359 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.000 local terms energy: -173.072228 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -612.131022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.131022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.321555 (E_RNA) where: Base-Base interactions energy: -447.445 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.084 local terms energy: -164.793215 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -602.438113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724974 (E_RNA) where: Base-Base interactions energy: -444.516 where: short stacking energy: -174.002 Base-Backbone interact. energy: -0.280 local terms energy: -157.929242 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.409453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.409453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.808579 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.005 local terms energy: -160.738352 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -585.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.469107 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.083 local terms energy: -155.088921 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -580.928401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.928401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225766 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.001 local terms energy: -149.022893 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -572.984242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.274529 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.147 local terms energy: -143.733156 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -48.429 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: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -558.325771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.325771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882715 (E_RNA) where: Base-Base interactions energy: -411.354 where: short stacking energy: -157.581 Base-Backbone interact. energy: 0.250 local terms energy: -147.778738 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -570.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814296 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.576 local terms energy: -140.249752 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -479.822954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.822954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.913186 (E_RNA) where: Base-Base interactions energy: -358.131 where: short stacking energy: -126.874 Base-Backbone interact. energy: 0.240 local terms energy: -123.021986 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -612.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.972835 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -177.805 Base-Backbone interact. energy: -0.001 local terms energy: -157.572142 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.529648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.834776 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.009 local terms energy: -163.206103 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -52.301 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -602.417863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.456672 (E_RNA) where: Base-Base interactions energy: -437.102 where: short stacking energy: -167.398 Base-Backbone interact. energy: 0.092 local terms energy: -165.904064 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -593.447952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.447952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.695945 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.023 local terms energy: -153.149533 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -584.965707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.965707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285136 (E_RNA) where: Base-Base interactions energy: -430.359 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.003 local terms energy: -154.923661 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -585.600923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.652055 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.001 local terms energy: -152.733162 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -556.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461696 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -152.580 Base-Backbone interact. energy: 0.592 local terms energy: -151.603957 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -552.119285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.119285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610973 (E_RNA) where: Base-Base interactions energy: -419.840 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.009 local terms energy: -132.966931 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -530.392281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.392281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.678752 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -138.000 Base-Backbone interact. energy: 2.404 local terms energy: -146.669447 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -40.680 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: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -547.898518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340281 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.000 local terms energy: -131.437201 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -608.688993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.688993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.813855 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -171.680 Base-Backbone interact. energy: -0.002 local terms energy: -162.750016 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -53.197 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -615.470122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.470122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.634024 (E_RNA) where: Base-Base interactions energy: -446.120 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -169.569067 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784193 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -170.143 Base-Backbone interact. energy: 1.128 local terms energy: -155.756218 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -596.627225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900242 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.004 local terms energy: -168.668501 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.108 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -592.503830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967725 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.000 local terms energy: -158.613323 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -50.961 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -568.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139319 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.002 local terms energy: -150.102738 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -562.263067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.263067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.564979 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.014 local terms energy: -141.355389 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -47.368 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -563.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.406131 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.505 local terms energy: -146.194752 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -507.392246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.392246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.667091 (E_RNA) where: Base-Base interactions energy: -381.547 where: short stacking energy: -145.989 Base-Backbone interact. energy: 0.049 local terms energy: -130.169253 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -549.440284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007892 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.017 local terms energy: -126.293297 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -621.574510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.574510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759569 (E_RNA) where: Base-Base interactions energy: -453.631 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.000 local terms energy: -168.128328 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.154 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: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -605.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306326 (E_RNA) where: Base-Base interactions energy: -438.824 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.001 local terms energy: -167.226634 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -596.612614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.612614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183178 (E_RNA) where: Base-Base interactions energy: -430.224 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.004 local terms energy: -166.955578 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.852 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -584.909470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.909470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.004027 (E_RNA) where: Base-Base interactions energy: -424.609 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.001 local terms energy: -160.394146 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -591.542340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.542340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853917 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.207522 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -574.934383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417052 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.247 local terms energy: -148.714071 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -568.974105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721182 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.424 local terms energy: -146.735122 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -558.081343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.081343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.571970 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.178 local terms energy: -137.797455 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.363 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: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -554.428661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.750841 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.326 local terms energy: -143.753304 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -508.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648948 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -139.111 Base-Backbone interact. energy: 1.825 local terms energy: -131.854943 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -611.004683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.004683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032903 (E_RNA) where: Base-Base interactions energy: -443.569 where: short stacking energy: -170.632 Base-Backbone interact. energy: -0.001 local terms energy: -167.462911 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.019 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: 361 Temperature: 0.950000 Total energy: -611.733888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978892 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -171.716 Base-Backbone interact. energy: -0.122 local terms energy: -167.741556 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.906406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104823 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.257262 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -592.778018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.778018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038851 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.004 local terms energy: -160.385107 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -586.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813403 (E_RNA) where: Base-Base interactions energy: -436.010 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.000 local terms energy: -150.803059 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.237501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983139 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -169.088 Base-Backbone interact. energy: 0.095 local terms energy: -147.933828 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -567.308308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.308308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.542924 (E_RNA) where: Base-Base interactions energy: -416.622 where: short stacking energy: -164.905 Base-Backbone interact. energy: -0.003 local terms energy: -150.918204 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -548.688492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.688492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898673 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -153.778 Base-Backbone interact. energy: -0.010 local terms energy: -139.168702 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -547.000645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.722435 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.060 local terms energy: -141.994499 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -497.580546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486786 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -135.063 Base-Backbone interact. energy: 3.250 local terms energy: -141.518936 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -613.116638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.116638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261397 (E_RNA) where: Base-Base interactions energy: -439.966 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -173.293861 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -52.613 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -605.826285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.115030 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.004 local terms energy: -165.011399 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -583.985232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.239547 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.000 local terms energy: -145.838444 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.182 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -590.808063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.808063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.933354 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.011309 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.746938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.746938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.984939 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.148 local terms energy: -154.105874 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -51.913 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: 362 Temperature: 1.150000 Total energy: -579.716317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874886 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.033 local terms energy: -149.609921 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -573.663838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897457 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.200 local terms energy: -157.206346 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -569.493585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555985 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.741209 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -553.600727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.600727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.029747 (E_RNA) where: Base-Base interactions energy: -410.428 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.030 local terms energy: -143.572354 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -487.437142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.437142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.734210 (E_RNA) where: Base-Base interactions energy: -360.658 where: short stacking energy: -135.491 Base-Backbone interact. energy: -0.753 local terms energy: -127.323826 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -612.600410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.600410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.871385 (E_RNA) where: Base-Base interactions energy: -447.250 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.005 local terms energy: -165.617359 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -614.041302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.041302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.426543 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.002 local terms energy: -173.182010 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -52.814 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -590.166908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.166908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455991 (E_RNA) where: Base-Base interactions energy: -434.816 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.002 local terms energy: -155.638216 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.980522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.237088 (E_RNA) where: Base-Base interactions energy: -434.856 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.004 local terms energy: -158.376888 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -565.331559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573493 (E_RNA) where: Base-Base interactions energy: -415.283 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.247 local terms energy: -150.043665 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -48.375 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -571.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.534360 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.403 local terms energy: -150.104601 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.074 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -572.394673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560267 (E_RNA) where: Base-Base interactions energy: -423.053 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.010 local terms energy: -149.497176 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -567.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.320323 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.001 local terms energy: -145.771273 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -563.792317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151757 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.001 local terms energy: -139.836577 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -492.349785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.786420 (E_RNA) where: Base-Base interactions energy: -365.220 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.946 local terms energy: -126.619993 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -38.144 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.548166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.679805 (E_RNA) where: Base-Base interactions energy: -447.371 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.024 local terms energy: -165.284308 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -601.728389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.728389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117423 (E_RNA) where: Base-Base interactions energy: -443.011 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.105177 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -51.034 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: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.976328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218567 (E_RNA) where: Base-Base interactions energy: -440.236 where: short stacking energy: -172.303 Base-Backbone interact. energy: -0.001 local terms energy: -160.046750 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -577.504491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.504491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801323 (E_RNA) where: Base-Base interactions energy: -428.346 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.003 local terms energy: -149.452065 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.359 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.838981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186077 (E_RNA) where: Base-Base interactions energy: -432.762 where: short stacking energy: -167.010 Base-Backbone interact. energy: -0.031 local terms energy: -133.393398 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -578.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549945 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.001 local terms energy: -153.778367 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -51.203 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -561.185780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582521 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.004 local terms energy: -144.539088 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -567.868119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.145973 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.047 local terms energy: -136.836210 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -46.980 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: 364 Temperature: 1.300000 Total energy: -506.728097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.728097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.233233 (E_RNA) where: Base-Base interactions energy: -369.894 where: short stacking energy: -133.505 Base-Backbone interact. energy: 1.058 local terms energy: -138.397946 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -562.965523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191980 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.001 local terms energy: -141.411670 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -48.985 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -617.796501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.796501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.053609 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -174.792235 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -604.399137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.399137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.462952 (E_RNA) where: Base-Base interactions energy: -442.976 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.002 local terms energy: -161.485021 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -602.295086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.295086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.749801 (E_RNA) where: Base-Base interactions energy: -446.895 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.008 local terms energy: -155.847614 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.107676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.359754 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.006 local terms energy: -156.208544 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -51.230 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -583.950007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041500 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -160.950 Base-Backbone interact. energy: 1.273 local terms energy: -155.427686 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -50.904 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: 365 Temperature: 1.150000 Total energy: -578.275569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482896 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.035 local terms energy: -154.826726 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -573.667987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822531 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.061 local terms energy: -156.118099 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -562.874442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202520 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.587 local terms energy: -144.318699 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -501.769433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.769433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.555471 (E_RNA) where: Base-Base interactions energy: -374.120 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.132 local terms energy: -136.304213 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 8.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -556.768987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629275 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.302378 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.818898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.871307 (E_RNA) where: Base-Base interactions energy: -450.304 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.527 local terms energy: -160.040131 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.289 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: 366 Temperature: 0.950000 Total energy: -611.630240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.835294 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.012 local terms energy: -167.767224 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.686 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -593.096325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376811 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.000 local terms energy: -154.376484 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.200604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.603402 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.002 local terms energy: -161.256419 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -569.973316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.973316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369479 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.298 local terms energy: -135.390961 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -578.644646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832251 (E_RNA) where: Base-Base interactions energy: -431.193 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.012 local terms energy: -147.626537 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -574.260553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362535 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.161 local terms energy: -143.574547 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280659 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.001 local terms energy: -144.668129 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -557.953593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.245752 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.002 local terms energy: -130.073460 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.614 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: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -494.150828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.386120 (E_RNA) where: Base-Base interactions energy: -361.635 where: short stacking energy: -128.707 Base-Backbone interact. energy: 0.832 local terms energy: -135.583141 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.433794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677047 (E_RNA) where: Base-Base interactions energy: -442.738 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.171 local terms energy: -162.768678 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -609.252128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.252128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.576560 (E_RNA) where: Base-Base interactions energy: -446.976 where: short stacking energy: -173.461 Base-Backbone interact. energy: -0.001 local terms energy: -162.599522 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -52.732 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -607.992252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.992252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.211924 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.007 local terms energy: -170.349684 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -594.639053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756233 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.005 local terms energy: -158.960343 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.691 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: 367 Temperature: 1.100000 Total energy: -573.237603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.237603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366722 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.003 local terms energy: -150.175789 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.929596 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.575 local terms energy: -153.519918 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -575.394854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.973919 (E_RNA) where: Base-Base interactions energy: -432.144 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.021 local terms energy: -143.808259 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -557.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.990567 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -163.450 Base-Backbone interact. energy: 0.314 local terms energy: -135.882062 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -558.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142297 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.030 local terms energy: -150.869211 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -493.523469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.073145 (E_RNA) where: Base-Base interactions energy: -363.953 where: short stacking energy: -135.707 Base-Backbone interact. energy: 1.345 local terms energy: -136.464715 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -610.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.747709 (E_RNA) where: Base-Base interactions energy: -444.402 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.124 local terms energy: -166.221383 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -607.390935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.870159 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.280 local terms energy: -160.553179 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.152 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -603.143687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.143687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381309 (E_RNA) where: Base-Base interactions energy: -449.774 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.000 local terms energy: -153.606820 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -595.664021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756465 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.001 local terms energy: -154.733015 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.016 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: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -592.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761648 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.015 local terms energy: -160.298152 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -51.943 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: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -571.093537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.093537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.732988 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.017 local terms energy: -148.514601 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -573.966400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356498 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.002 local terms energy: -152.065118 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -555.653830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932744 (E_RNA) where: Base-Base interactions energy: -411.339 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.233 local terms energy: -144.360361 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.965 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -567.335648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.335648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.571843 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.002 local terms energy: -151.318929 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -506.007633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583561 (E_RNA) where: Base-Base interactions energy: -381.168 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.983 local terms energy: -127.433187 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -613.787392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279716 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.239 local terms energy: -168.055027 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -613.831782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.831782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.967325 (E_RNA) where: Base-Base interactions energy: -447.775 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.241 local terms energy: -165.951400 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -601.112648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.526085 (E_RNA) where: Base-Base interactions energy: -441.170 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.008 local terms energy: -160.347727 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -595.134752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.341704 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.000 local terms energy: -161.655624 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.812432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.039026 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.002 local terms energy: -147.541129 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -579.414261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.295424 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.045 local terms energy: -159.332904 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -563.894671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.249570 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.025 local terms energy: -145.314885 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -574.616477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.616477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112863 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.003 local terms energy: -161.832265 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -555.893531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104571 (E_RNA) where: Base-Base interactions energy: -411.126 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.005 local terms energy: -144.972988 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.581 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -497.092636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.188440 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -133.455 Base-Backbone interact. energy: 1.825 local terms energy: -132.453624 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -605.505437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.505437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578573 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.501674 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.901258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.901258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134380 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.002 local terms energy: -154.586298 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -605.198901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.198901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700052 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -172.345 Base-Backbone interact. energy: -0.002 local terms energy: -167.798004 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -592.978566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.126512 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -174.064 Base-Backbone interact. energy: -0.002 local terms energy: -155.951986 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -580.994676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.157513 (E_RNA) where: Base-Base interactions energy: -428.941 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.002 local terms energy: -152.215322 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -581.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742865 (E_RNA) where: Base-Base interactions energy: -431.783 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.134390 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -577.144526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.144526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.639458 (E_RNA) where: Base-Base interactions energy: -428.602 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.166 local terms energy: -149.104199 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -553.975040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.046472 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.002 local terms energy: -129.786805 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -512.950098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.950098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496281 (E_RNA) where: Base-Base interactions energy: -381.156 where: short stacking energy: -141.923 Base-Backbone interact. energy: 0.334 local terms energy: -132.674521 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -561.794487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.794487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084453 (E_RNA) where: Base-Base interactions energy: -411.247 where: short stacking energy: -152.796 Base-Backbone interact. energy: -0.001 local terms energy: -150.837030 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.298881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.583990 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.164882 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -609.105368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.105368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180633 (E_RNA) where: Base-Base interactions energy: -440.026 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.156 local terms energy: -168.998900 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -49.332 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: 371 Temperature: 1.000000 Total energy: -597.228489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.390323 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.001 local terms energy: -163.983036 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -593.548402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886647 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -172.472 Base-Backbone interact. energy: -0.002 local terms energy: -160.120202 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -582.414021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.414021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.510367 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.000 local terms energy: -154.075924 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -46.666 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: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.894162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.035106 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.005 local terms energy: -152.205316 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -574.943812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.466146 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.175 local terms energy: -151.910839 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -567.490356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.657558 (E_RNA) where: Base-Base interactions energy: -423.890 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.020 local terms energy: -144.472015 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -507.272709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.115528 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -139.079 Base-Backbone interact. energy: 1.437 local terms energy: -128.404099 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -551.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416742 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.002 local terms energy: -144.072648 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.048 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -615.213676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.213676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.517792 (E_RNA) where: Base-Base interactions energy: -449.700 where: short stacking energy: -175.457 Base-Backbone interact. energy: -0.002 local terms energy: -165.816394 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -597.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.596547 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.068 local terms energy: -156.370770 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.493 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -598.282395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.282395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559874 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.044 local terms energy: -157.483695 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -595.817475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.891726 (E_RNA) where: Base-Base interactions energy: -434.678 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.000 local terms energy: -161.213451 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.529 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: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -589.547674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.547674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.842060 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.006 local terms energy: -153.647625 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -579.808259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.808259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.858972 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -164.339 Base-Backbone interact. energy: -0.165 local terms energy: -150.340232 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -573.782061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133996 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -165.099 Base-Backbone interact. energy: -0.426 local terms energy: -152.185062 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -553.987992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373167 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -158.152 Base-Backbone interact. energy: 5.179 local terms energy: -144.558052 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -578.622908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.622908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394939 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.241 local terms energy: -156.200439 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -519.025136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.060121 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -141.007 Base-Backbone interact. energy: -1.037 local terms energy: -136.380330 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -616.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216571 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -175.673 Base-Backbone interact. energy: -0.001 local terms energy: -171.977213 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -595.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540446 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.031 local terms energy: -156.389298 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -598.388300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.388300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531271 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.290 local terms energy: -153.481041 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.685 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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.357098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872226 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -169.641 Base-Backbone interact. energy: 0.638 local terms energy: -155.080490 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -577.127101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424071 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.001 local terms energy: -151.164308 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -49.351 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -568.269388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.516401 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.004 local terms energy: -149.383188 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -575.679172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952607 (E_RNA) where: Base-Base interactions energy: -435.425 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.002 local terms energy: -140.525735 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.977 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -569.622208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.132152 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.015 local terms energy: -152.168492 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.643 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -556.732351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.732351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.988776 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.010 local terms energy: -136.202528 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -494.433122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.433122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066244 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -141.035 Base-Backbone interact. energy: 1.720 local terms energy: -122.163000 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -612.248867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.248867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.416249 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -175.589 Base-Backbone interact. energy: -0.002 local terms energy: -163.523943 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -50.998 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -609.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.638431 (E_RNA) where: Base-Base interactions energy: -438.559 where: short stacking energy: -174.088 Base-Backbone interact. energy: -0.123 local terms energy: -170.956238 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -52.968 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.817795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393847 (E_RNA) where: Base-Base interactions energy: -436.241 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.266 local terms energy: -160.887495 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -585.990037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041384 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.000 local terms energy: -149.945538 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -48.321 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -585.593327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.662903 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.003 local terms energy: -158.258773 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.330 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -575.387901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.116870 (E_RNA) where: Base-Base interactions energy: -426.871 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.000 local terms energy: -149.245483 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -572.170756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.170756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616611 (E_RNA) where: Base-Base interactions energy: -415.770 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.001 local terms energy: -156.845553 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.123 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -565.304758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.793764 (E_RNA) where: Base-Base interactions energy: -421.421 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.001 local terms energy: -144.372104 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -514.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066558 (E_RNA) where: Base-Base interactions energy: -381.512 where: short stacking energy: -135.212 Base-Backbone interact. energy: 2.147 local terms energy: -135.701588 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -540.058896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498223 (E_RNA) where: Base-Base interactions energy: -410.470 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.006 local terms energy: -130.021589 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.191328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.191328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238388 (E_RNA) where: Base-Base interactions energy: -443.981 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.004 local terms energy: -163.253894 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.110 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -597.546525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.546525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657474 (E_RNA) where: Base-Base interactions energy: -436.268 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.004 local terms energy: -161.384978 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -607.129713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.129713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.780760 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.005 local terms energy: -170.260892 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -593.413948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.413948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596123 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.004 local terms energy: -156.613954 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -591.569044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.854911 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.124 local terms energy: -159.263430 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -50.696 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -594.023382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.286200 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.762774 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -49.272 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: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -575.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390095 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.002 local terms energy: -142.123389 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -47.974 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: 375 Temperature: 1.250000 Total energy: -513.858399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.554062 (E_RNA) where: Base-Base interactions energy: -371.453 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.364 local terms energy: -143.737673 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -551.504467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.627730 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.041 local terms energy: -137.566477 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.662 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -534.633646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779448 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.002 local terms energy: -147.646642 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 1.146 (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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -608.976784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.105576 (E_RNA) where: Base-Base interactions energy: -439.916 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.016 local terms energy: -169.174165 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -52.046 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: 376 Temperature: 0.950000 Total energy: -604.577323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.841384 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.305 local terms energy: -166.622333 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -52.384 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: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -598.167025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.395685 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.124 local terms energy: -165.667443 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.156362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442651 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.008 local terms energy: -156.707791 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.653 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -581.684186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986215 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.246 local terms energy: -148.876979 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -591.100482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.321039 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.238 local terms energy: -159.772442 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -577.240934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492752 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -152.365737 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.527 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -517.161021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.161021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652970 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.124 local terms energy: -125.348942 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -550.595894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.496356 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.001 local terms energy: -135.214155 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -556.499015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.751989 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.001 local terms energy: -142.186918 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.236 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -608.027953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.027953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.271044 (E_RNA) where: Base-Base interactions energy: -440.926 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.404 local terms energy: -166.940876 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -610.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.995800 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.292 local terms energy: -166.438538 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -603.756724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984090 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.000 local terms energy: -158.905549 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -594.219915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384499 (E_RNA) where: Base-Base interactions energy: -431.658 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.724826 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -49.418 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: 377 Temperature: 1.100000 Total energy: -581.599128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.599128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811042 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.042 local terms energy: -149.231988 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.287593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.287593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.676143 (E_RNA) where: Base-Base interactions energy: -440.249 where: short stacking energy: -175.553 Base-Backbone interact. energy: -0.002 local terms energy: -142.425027 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -583.776847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106178 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -156.704210 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -568.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423919 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -163.733 Base-Backbone interact. energy: -0.001 local terms energy: -144.693248 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -495.783468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.262731 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.132 local terms energy: -134.529341 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -558.820580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.820580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358655 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.002 local terms energy: -136.222973 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.674519 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.258 local terms energy: -169.861732 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -606.751769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133054 (E_RNA) where: Base-Base interactions energy: -443.880 where: short stacking energy: -175.555 Base-Backbone interact. energy: -0.001 local terms energy: -163.252328 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -48.769 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: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -598.583735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750287 (E_RNA) where: Base-Base interactions energy: -437.920 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.000 local terms energy: -160.829994 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -587.129347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.129347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421180 (E_RNA) where: Base-Base interactions energy: -430.851 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.001 local terms energy: -156.569386 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -50.964 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: 378 Temperature: 1.100000 Total energy: -591.931341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010168 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.123 local terms energy: -152.605581 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -50.520 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: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.181285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.181285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786213 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.445 local terms energy: -152.792409 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -572.667218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.902360 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.002 local terms energy: -139.402562 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -563.666614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.860456 (E_RNA) where: Base-Base interactions energy: -417.940 where: short stacking energy: -160.061 Base-Backbone interact. energy: 0.517 local terms energy: -146.438008 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -47.166 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -556.776399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277111 (E_RNA) where: Base-Base interactions energy: -424.277 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.003 local terms energy: -132.997207 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -465.358159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.358159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099870 (E_RNA) where: Base-Base interactions energy: -350.696 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.392 local terms energy: -118.011702 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 3.742 (S_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: 379 Temperature: 0.900000 Total energy: -614.367084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.367084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.491684 (E_RNA) where: Base-Base interactions energy: -447.748 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.239 local terms energy: -166.505067 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -50.094 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: 379 Temperature: 0.950000 Total energy: -597.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.838863 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.228926 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.514389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846726 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.181 local terms energy: -157.247327 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.437 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: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -586.014321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.014321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264122 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.000 local terms energy: -156.211904 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -593.920300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.427278 (E_RNA) where: Base-Base interactions energy: -447.236 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.001 local terms energy: -147.189724 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -587.053914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.306065 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.005 local terms energy: -151.433604 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.887827 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -145.727303 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -569.215518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.289583 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.003 local terms energy: -155.846264 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -564.954679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569216 (E_RNA) where: Base-Base interactions energy: -425.480 where: short stacking energy: -161.989 Base-Backbone interact. energy: 1.160 local terms energy: -141.248955 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -465.664461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.664461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.688143 (E_RNA) where: Base-Base interactions energy: -342.660 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.005 local terms energy: -132.023295 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -613.522853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.522853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.647617 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.000 local terms energy: -167.337597 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -51.309 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -601.145887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423768 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.000 local terms energy: -161.475566 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -600.850778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.850778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173258 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.002 local terms energy: -160.269677 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -50.703 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -598.413012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.536995 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.003 local terms energy: -157.198539 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -49.558 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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -592.616323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228821 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.289 local terms energy: -157.317821 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -586.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.072122 (E_RNA) where: Base-Base interactions energy: -433.612 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -153.459047 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.989972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.989972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265976 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.003 local terms energy: -145.745418 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -556.108770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562604 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.001 local terms energy: -144.166563 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.335132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850393 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.290 local terms energy: -142.118844 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -470.194731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.194731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.899241 (E_RNA) where: Base-Base interactions energy: -352.166 where: short stacking energy: -128.937 Base-Backbone interact. energy: -1.167 local terms energy: -120.566565 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -611.320638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.320638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.502255 (E_RNA) where: Base-Base interactions energy: -447.407 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.003 local terms energy: -164.091968 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -50.129 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: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -613.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267759 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -175.950 Base-Backbone interact. energy: -0.000 local terms energy: -167.834204 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -51.620 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -605.576045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.576045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749836 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.003 local terms energy: -166.797573 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.921 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: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -586.513963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627888 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -164.500408 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -51.431 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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -593.393936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733985 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.013 local terms energy: -153.007091 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.374 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -582.933660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401271 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.001 local terms energy: -159.955484 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.374 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -559.741731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.741731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153318 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.005 local terms energy: -147.704899 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -559.853443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.233386 (E_RNA) where: Base-Base interactions energy: -419.106 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.003 local terms energy: -141.124749 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.726 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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -549.740418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991305 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.002 local terms energy: -136.956367 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -46.864 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: 381 Temperature: 1.350000 Total energy: -448.304866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.304866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.880851 (E_RNA) where: Base-Base interactions energy: -331.661 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.238 local terms energy: -122.981706 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 6.576 (S_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: 382 Temperature: 0.900000 Total energy: -612.610929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.610929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.836436 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -173.949 Base-Backbone interact. energy: -0.122 local terms energy: -168.150368 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -51.893 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -598.350303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.350303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.682477 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.351 local terms energy: -160.686168 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -47.552 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -603.552829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698283 (E_RNA) where: Base-Base interactions energy: -442.074 where: short stacking energy: -175.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.623179 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.278 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -587.548095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669798 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.002 local terms energy: -157.971366 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -586.124794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325876 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.307 local terms energy: -156.909858 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -49.957 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: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.084552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322913 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.292 local terms energy: -148.683398 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -565.510292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.510292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874568 (E_RNA) where: Base-Base interactions energy: -417.894 where: short stacking energy: -166.311 Base-Backbone interact. energy: 0.216 local terms energy: -148.196516 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -45.682 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -558.746758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149823 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.033 local terms energy: -135.101610 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -45.463 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -550.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547957 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.085 local terms energy: -142.847744 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -450.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.341883 (E_RNA) where: Base-Base interactions energy: -330.841 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.022 local terms energy: -125.478644 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -604.190488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.534462 (E_RNA) where: Base-Base interactions energy: -443.800 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.733093 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -50.526 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: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -608.166118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.371259 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.000 local terms energy: -167.047924 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -51.062 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: 5 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -595.752819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.752819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.100747 (E_RNA) where: Base-Base interactions energy: -429.946 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.004 local terms energy: -166.150925 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -48.909 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.570566 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.004 local terms energy: -161.878116 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -595.431109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.431109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850743 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -171.842 Base-Backbone interact. energy: -0.163 local terms energy: -155.071381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -576.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.622660 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.001 local terms energy: -146.321059 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.076 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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -571.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.974350 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.000 local terms energy: -149.361031 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -47.002 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -560.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.245455 (E_RNA) where: Base-Base interactions energy: -415.367 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.020 local terms energy: -145.858573 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -542.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115867 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.004 local terms energy: -140.696888 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -478.296235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.296235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.380329 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.391 local terms energy: -118.772516 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -605.083641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.083641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.491995 (E_RNA) where: Base-Base interactions energy: -439.260 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -166.230709 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870634 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.725 local terms energy: -163.137878 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -597.830425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943033 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.278 local terms energy: -154.057768 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -589.681702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.687347 (E_RNA) where: Base-Base interactions energy: -435.081 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.001 local terms energy: -154.605270 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.972 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: 384 Temperature: 1.100000 Total energy: -592.680478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.966215 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.010 local terms energy: -154.917824 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -580.488978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899613 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.005 local terms energy: -152.863583 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -559.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.919690 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.415 local terms energy: -137.629281 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -561.424292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621126 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.126 local terms energy: -147.409666 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.540 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: 384 Temperature: 1.300000 Total energy: -572.270924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542843 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.005 local terms energy: -143.257577 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.577 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -492.736161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.117389 (E_RNA) where: Base-Base interactions energy: -360.246 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.164 local terms energy: -133.707752 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.949174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.032797 (E_RNA) where: Base-Base interactions energy: -449.716 where: short stacking energy: -173.763 Base-Backbone interact. energy: -0.001 local terms energy: -161.315256 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.419 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: 385 Temperature: 0.950000 Total energy: -598.845661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.985127 (E_RNA) where: Base-Base interactions energy: -443.812 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.003 local terms energy: -155.169888 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -600.317800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450419 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.000 local terms energy: -164.637120 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -51.754 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: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -590.343362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.343362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595422 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.416 local terms energy: -162.625512 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -49.313 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.443474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600091 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.002 local terms energy: -150.364135 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.194125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.194125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645092 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -148.399086 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.176 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: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -562.728051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.653357 (E_RNA) where: Base-Base interactions energy: -411.298 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.575 local terms energy: -151.780342 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.925 (S_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: -554.066830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.239100 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.006 local terms energy: -143.147633 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -557.974572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.233376 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.161 local terms energy: -150.197433 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.972 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: 385 Temperature: 1.350000 Total energy: -468.223530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.610576 (E_RNA) where: Base-Base interactions energy: -342.580 where: short stacking energy: -124.801 Base-Backbone interact. energy: 0.373 local terms energy: -128.403887 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -614.466775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923574 (E_RNA) where: Base-Base interactions energy: -450.802 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.608 local terms energy: -163.513948 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.412604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464277 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.003 local terms energy: -161.399505 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -48.513 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: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -598.327584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664286 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.006 local terms energy: -159.358518 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -591.398679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.560546 (E_RNA) where: Base-Base interactions energy: -431.221 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.003 local terms energy: -160.336795 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.361199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810247 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.000 local terms energy: -151.718264 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -578.134187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399489 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.002 local terms energy: -152.270739 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -572.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865628 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.002 local terms energy: -150.244844 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -546.786929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116045 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.001 local terms energy: -135.100380 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -548.411228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881127 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.004 local terms energy: -138.781359 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -458.474902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.474902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.835160 (E_RNA) where: Base-Base interactions energy: -338.706 where: short stacking energy: -126.230 Base-Backbone interact. energy: -0.005 local terms energy: -124.123865 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.353932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.353932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.452943 (E_RNA) where: Base-Base interactions energy: -443.443 where: short stacking energy: -170.523 Base-Backbone interact. energy: -0.008 local terms energy: -166.002451 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.274 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: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -600.330009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537073 (E_RNA) where: Base-Base interactions energy: -443.933 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.605 local terms energy: -155.999497 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -596.065004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229300 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -159.050256 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -51.505 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -597.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739481 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.003 local terms energy: -157.107030 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -575.503685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631464 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.006 local terms energy: -155.487910 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -566.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268318 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.005 local terms energy: -152.382377 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -560.262807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.431111 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.002 local terms energy: -140.988077 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -562.229656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951046 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.134 local terms energy: -144.733613 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -538.406821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197592 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.280 local terms energy: -143.910719 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.239 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -457.962580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.962580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.267819 (E_RNA) where: Base-Base interactions energy: -342.045 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.039 local terms energy: -118.183760 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -612.161504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395367 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.003 local terms energy: -167.922255 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -598.233431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.233431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534563 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.000 local terms energy: -160.128985 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -595.906457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.906457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094776 (E_RNA) where: Base-Base interactions energy: -435.591 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.004 local terms energy: -160.499678 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.056 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: 388 Temperature: 1.050000 Total energy: -588.790451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215074 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.011 local terms energy: -155.063317 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -576.270548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.270548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523598 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.576 local terms energy: -144.353265 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -577.993861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686566 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.007 local terms energy: -152.806932 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -555.586466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.586466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.988431 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.589 local terms energy: -148.115434 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -570.533924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.177528 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.014 local terms energy: -142.720837 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -539.196519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.635752 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.131 local terms energy: -129.870376 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -535.173030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.173030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.512940 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.001 local terms energy: -142.207238 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -613.787771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062163 (E_RNA) where: Base-Base interactions energy: -442.702 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.003 local terms energy: -171.357245 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.506586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858308 (E_RNA) where: Base-Base interactions energy: -441.597 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.083 local terms energy: -150.177817 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -596.510942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744128 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.003 local terms energy: -157.096327 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -48.926 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -592.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525049 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.010 local terms energy: -162.515610 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.935 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -578.269375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499383 (E_RNA) where: Base-Base interactions energy: -423.321 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.002 local terms energy: -155.177171 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -575.297802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571733 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.001 local terms energy: -145.485703 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.614 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: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -568.950859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143401 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.002 local terms energy: -144.210223 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -549.952816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897490 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.006 local terms energy: -144.482024 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -570.828101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.828101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.474465 (E_RNA) where: Base-Base interactions energy: -419.255 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.242 local terms energy: -152.534494 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -537.286807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.286807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928275 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.013 local terms energy: -138.694406 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -45.304 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -603.038191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484042 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.011 local terms energy: -164.809767 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -599.654410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068924 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -158.038462 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.952121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.952121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179909 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.004 local terms energy: -162.897059 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -48.647 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: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -593.633098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.633098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055704 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -173.605 Base-Backbone interact. energy: -0.001 local terms energy: -158.091263 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.356 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: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -596.481919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.937210 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.002 local terms energy: -160.836543 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -574.840855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522916 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.011 local terms energy: -155.750550 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -563.751897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058245 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.007 local terms energy: -138.845566 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.362 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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -554.533918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.237602 (E_RNA) where: Base-Base interactions energy: -416.267 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.015 local terms energy: -138.956037 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.704 (S_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: -550.739706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.739706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.971562 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -152.040 Base-Backbone interact. energy: -0.002 local terms energy: -148.873498 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -537.908467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571908 (E_RNA) where: Base-Base interactions energy: -389.731 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.011 local terms energy: -148.830387 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -618.412708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.412708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.700838 (E_RNA) where: Base-Base interactions energy: -453.751 where: short stacking energy: -179.509 Base-Backbone interact. energy: -0.000 local terms energy: -164.949584 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -594.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.193645 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.004 local terms energy: -148.232651 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -606.353339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.421141 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.402 local terms energy: -174.011832 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.664 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -589.373803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.373803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.801354 (E_RNA) where: Base-Base interactions energy: -435.607 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.001 local terms energy: -154.193733 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.134242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.134242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391210 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.241 local terms energy: -146.337341 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.271 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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -577.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.828470 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.003 local terms energy: -154.966828 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -563.152332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.334769 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.163 local terms energy: -141.495710 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -553.191196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.340902 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.001 local terms energy: -142.152369 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -546.436061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795994 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.030 local terms energy: -142.780561 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -546.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630516 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.003 local terms energy: -135.062630 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -602.219523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.413406 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.935 local terms energy: -160.998012 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -48.859 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -610.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.402818 (E_RNA) where: Base-Base interactions energy: -447.110 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.006 local terms energy: -163.287337 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -50.028 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: 392 Temperature: 1.000000 Total energy: -596.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.972104 (E_RNA) where: Base-Base interactions energy: -439.513 where: short stacking energy: -173.377 Base-Backbone interact. energy: -0.002 local terms energy: -157.456955 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -611.095901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.169019 (E_RNA) where: Base-Base interactions energy: -443.983 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.006 local terms energy: -167.179953 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.569885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748308 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.004 local terms energy: -149.703314 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -50.231 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: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -574.314218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855206 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.617 local terms energy: -139.196363 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -49.799 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -565.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.579689 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.005 local terms energy: -139.955536 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -48.244 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: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -562.584038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.114644 (E_RNA) where: Base-Base interactions energy: -413.303 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.004 local terms energy: -149.808096 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -549.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737214 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -158.768 Base-Backbone interact. energy: -0.038 local terms energy: -129.278066 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -528.127586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.127586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685827 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -154.152 Base-Backbone interact. energy: -0.003 local terms energy: -122.385829 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -599.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.930617 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.327 local terms energy: -155.098020 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -602.505938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.505938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521036 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.000 local terms energy: -163.186241 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -601.691663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829298 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.002 local terms energy: -170.237104 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.173 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -598.728118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.232978 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -171.254 Base-Backbone interact. energy: -0.124 local terms energy: -160.256666 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -597.131090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287365 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.002 local terms energy: -161.552640 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -571.300222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875538 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.045 local terms energy: -149.077192 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -50.295 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -565.336719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810247 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.013 local terms energy: -153.863901 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.311 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -548.031309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.031309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.476785 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.015 local terms energy: -125.522886 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -2.654 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.254 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -536.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.935752 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.578 local terms energy: -137.401325 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -552.612166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970644 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.005 local terms energy: -147.038376 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -610.438040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567249 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -175.712 Base-Backbone interact. energy: -0.245 local terms energy: -160.986029 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -606.324733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.324733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452862 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.001 local terms energy: -169.606555 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.826 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: 394 Temperature: 1.000000 Total energy: -589.910947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151386 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.334106 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -591.530097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.643970 (E_RNA) where: Base-Base interactions energy: -435.255 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.000 local terms energy: -156.388520 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -573.979686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329348 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.333 local terms energy: -149.994563 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -572.857857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.248306 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.044 local terms energy: -146.247918 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -565.171294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514994 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.565 local terms energy: -151.634835 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -561.204686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.680592 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.007 local terms energy: -148.536586 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.340 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: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -549.017805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.017805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237827 (E_RNA) where: Base-Base interactions energy: -414.989 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.003 local terms energy: -134.245194 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -534.534623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.945579 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -148.726 Base-Backbone interact. energy: 0.112 local terms energy: -138.359563 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -43.516 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: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -599.922679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.922679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.045657 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.240 local terms energy: -163.764481 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.780 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -609.545263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.545263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.989099 (E_RNA) where: Base-Base interactions energy: -448.160 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.240 local terms energy: -161.589586 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -47.969 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -591.069638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.069638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297092 (E_RNA) where: Base-Base interactions energy: -442.244 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.041 local terms energy: -149.011925 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.184448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.655794 (E_RNA) where: Base-Base interactions energy: -423.430 where: short stacking energy: -163.685 Base-Backbone interact. energy: -0.049 local terms energy: -167.177708 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -580.179704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.394039 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.002 local terms energy: -157.030692 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -573.615490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.711920 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.046 local terms energy: -149.586773 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -556.111752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.111752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411873 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.002 local terms energy: -138.411030 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -45.071 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: 395 Temperature: 1.250000 Total energy: -566.819430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931859 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.003 local terms energy: -146.159546 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.225 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: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -561.285781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673440 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -157.578 Base-Backbone interact. energy: 0.405 local terms energy: -141.680646 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -533.998539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.998539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349623 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.003 local terms energy: -128.961547 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.977 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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -611.836300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.183563 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.006 local terms energy: -165.601829 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.985249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.307765 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.122 local terms energy: -164.019487 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -592.688318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030227 (E_RNA) where: Base-Base interactions energy: -442.206 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.004 local terms energy: -150.819612 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -591.648681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.836849 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.001 local terms energy: -150.782455 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -592.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.817757 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.001 local terms energy: -152.743690 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.543399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.980088 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.157 local terms energy: -156.104306 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.472 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: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -573.000220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222087 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -162.546 Base-Backbone interact. energy: -0.007 local terms energy: -147.152212 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126671 (E_RNA) where: Base-Base interactions energy: -420.528 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.011 local terms energy: -142.587636 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -542.621065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.462843 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.006 local terms energy: -142.305947 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -528.338354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.338354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.864845 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.131 local terms energy: -130.597179 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -45.324 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: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -616.530666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.530666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917145 (E_RNA) where: Base-Base interactions energy: -452.442 where: short stacking energy: -175.279 Base-Backbone interact. energy: -0.004 local terms energy: -164.471619 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.940557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272100 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.001 local terms energy: -164.335931 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -47.593 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -599.681738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950452 (E_RNA) where: Base-Base interactions energy: -437.475 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -162.474402 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -590.878599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.878599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269525 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.283 local terms energy: -154.952209 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -584.812710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124841 (E_RNA) where: Base-Base interactions energy: -435.309 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.004 local terms energy: -150.349428 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.969966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.277577 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.001 local terms energy: -150.887050 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -574.733206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.512416 (E_RNA) where: Base-Base interactions energy: -421.652 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.122 local terms energy: -153.738605 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -565.480054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.480054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265767 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.001 local terms energy: -150.843142 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.786 (S_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: 397 Temperature: 1.300000 Total energy: -555.857078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.857078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.320646 (E_RNA) where: Base-Base interactions energy: -417.664 where: short stacking energy: -162.387 Base-Backbone interact. energy: 1.372 local terms energy: -140.029009 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -528.150827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849604 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.109 local terms energy: -129.509466 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -609.064018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429055 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.280 local terms energy: -163.971191 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -608.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.917336 (E_RNA) where: Base-Base interactions energy: -446.312 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.001 local terms energy: -162.604358 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.926889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288765 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.001 local terms energy: -161.467235 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -593.331814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.331814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.668776 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.001 local terms energy: -161.962321 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -577.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.415393 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.003 local terms energy: -150.037686 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -566.426561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.426561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.781479 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.006 local terms energy: -140.837807 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -567.754923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317685 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.005 local terms energy: -152.475581 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -569.036789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.413782 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -148.970140 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.401 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: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -549.188884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.188884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.769153 (E_RNA) where: Base-Base interactions energy: -402.626 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.040 local terms energy: -147.103601 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -510.671216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.671216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701667 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.003 local terms energy: -132.270210 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -624.219349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.219349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.308255 (E_RNA) where: Base-Base interactions energy: -457.534 where: short stacking energy: -177.117 Base-Backbone interact. energy: -0.000 local terms energy: -167.623233 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.455553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.566904 (E_RNA) where: Base-Base interactions energy: -439.882 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.001 local terms energy: -159.683755 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.591 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.547950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.547950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.830555 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -174.362 Base-Backbone interact. energy: -0.004 local terms energy: -156.432135 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.602546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.602546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120643 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.002 local terms energy: -150.656714 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -50.010 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.459725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.459725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749944 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.000 local terms energy: -153.447077 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -575.421562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780750 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.631 local terms energy: -148.725050 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.584228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129654 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.143 local terms energy: -144.996748 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -565.448069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.114520 (E_RNA) where: Base-Base interactions energy: -417.256 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.043 local terms energy: -149.735070 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -533.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811959 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.022 local terms energy: -136.847928 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -517.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.440848 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.120 local terms energy: -124.110297 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -612.173332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.173332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.419153 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.001 local terms energy: -169.198073 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173931 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.041 local terms energy: -167.663925 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.131 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: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -593.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.911305 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.001 local terms energy: -163.525351 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -51.135 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: 400 Temperature: 1.050000 Total energy: -593.200247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.200247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613464 (E_RNA) where: Base-Base interactions energy: -436.189 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.011 local terms energy: -157.413108 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819613 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.003 local terms energy: -152.402003 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.349 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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.444401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628209 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.020 local terms energy: -154.965465 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -574.626956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.098612 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.003 local terms energy: -154.133349 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -566.740692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646127 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.286 local terms energy: -151.604618 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -547.378302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.051414 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.241 local terms energy: -140.880816 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -529.653433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.653433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952983 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -145.284 Base-Backbone interact. energy: -0.008 local terms energy: -128.490700 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -46.915 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: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -612.862079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.862079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268401 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.002 local terms energy: -171.479501 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -610.189912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.189912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.262399 (E_RNA) where: Base-Base interactions energy: -448.947 where: short stacking energy: -176.480 Base-Backbone interact. energy: -0.003 local terms energy: -161.311838 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.712 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -594.124535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502819 (E_RNA) where: Base-Base interactions energy: -434.098 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.000 local terms energy: -160.405010 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -51.504 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.319484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673316 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.044 local terms energy: -155.809210 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -583.030080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.030080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.424807 (E_RNA) where: Base-Base interactions energy: -443.374 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.003 local terms energy: -140.047979 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -562.832219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213018 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -157.135 Base-Backbone interact. energy: -0.548 local terms energy: -139.600805 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -570.655461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070109 (E_RNA) where: Base-Base interactions energy: -419.848 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.282 local terms energy: -150.940241 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -565.308049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935597 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.004 local terms energy: -132.967141 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -532.224779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.224779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428001 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.242 local terms energy: -138.183549 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -542.220978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.827015 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -157.457 Base-Backbone interact. energy: -0.001 local terms energy: -130.993888 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -614.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.610189 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.006 local terms energy: -168.426960 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.314027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694871 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.373 local terms energy: -163.532482 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.290 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: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -591.093484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.093484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379878 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.000 local terms energy: -156.234738 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.061 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: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -596.457685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602337 (E_RNA) where: Base-Base interactions energy: -436.916 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.830 local terms energy: -158.856443 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -583.372702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.372702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488025 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.023 local terms energy: -154.159180 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.168 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: 402 Temperature: 1.150000 Total energy: -570.302198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.646289 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.220 local terms energy: -145.620691 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -47.023 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -583.855721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081349 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.005 local terms energy: -151.730251 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -49.786 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: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -544.750150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149479 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.241 local terms energy: -131.343673 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -46.674 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.970477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.340226 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.008 local terms energy: -133.259993 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -532.713080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.713080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.975879 (E_RNA) where: Base-Base interactions energy: -401.404 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.134 local terms energy: -131.437924 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -47.825 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: 403 Temperature: 0.900000 Total energy: -611.512327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.512327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.675493 (E_RNA) where: Base-Base interactions energy: -445.188 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.001 local terms energy: -166.486977 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.255340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.255340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315633 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.166 local terms energy: -165.399848 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.873 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: 403 Temperature: 1.000000 Total energy: -600.301159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.582632 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.002 local terms energy: -163.669624 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -48.820 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: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -593.977261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.057277 (E_RNA) where: Base-Base interactions energy: -444.231 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.042 local terms energy: -149.784477 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.365 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: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -582.322884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.322884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489622 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -164.277 Base-Backbone interact. energy: 0.699 local terms energy: -154.645793 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.365 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: 403 Temperature: 1.150000 Total energy: -565.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.446290 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.169 local terms energy: -151.685367 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -569.622315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.677435 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -153.759 Base-Backbone interact. energy: -0.001 local terms energy: -149.451283 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -566.491392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.491392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881813 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.003 local terms energy: -152.557772 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -563.808053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.116493 (E_RNA) where: Base-Base interactions energy: -412.853 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.011 local terms energy: -151.252525 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.712 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: 403 Temperature: 1.350000 Total energy: -534.230399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.230399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.043374 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.159 local terms energy: -131.519529 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -618.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.959558 (E_RNA) where: Base-Base interactions energy: -447.149 where: short stacking energy: -173.525 Base-Backbone interact. energy: -0.000 local terms energy: -171.810060 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -52.975 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -603.399851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.399851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.696544 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.003 local terms energy: -161.366546 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -592.571704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.637879 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.007 local terms energy: -160.053335 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.845988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.845988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.181362 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.951177 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -53.484 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: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -587.973099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.973099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438549 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -166.473 Base-Backbone interact. energy: -0.000 local terms energy: -159.782125 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -570.706698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819928 (E_RNA) where: Base-Base interactions energy: -421.758 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.009 local terms energy: -149.052781 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -46.100 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -572.265284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654728 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.002 local terms energy: -140.926736 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -560.644244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009348 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.161 local terms energy: -139.234259 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -531.822506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.031454 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -146.544 Base-Backbone interact. energy: -0.054 local terms energy: -133.027405 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -43.295 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -556.801397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.801397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943052 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.004 local terms energy: -140.037151 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -603.619448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.619448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807487 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.004 local terms energy: -161.517585 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -597.602754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952523 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -171.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.681911 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.349455 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.889233 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -584.810618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115649 (E_RNA) where: Base-Base interactions energy: -433.252 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.001 local terms energy: -151.862330 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -587.932791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.026912 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.009 local terms energy: -158.214705 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.540924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.866850 (E_RNA) where: Base-Base interactions energy: -430.297 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.005 local terms energy: -142.564453 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -564.987558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.382039 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.001 local terms energy: -151.248986 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.770 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: 405 Temperature: 1.250000 Total energy: -553.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909689 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.003 local terms energy: -144.155657 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -530.070271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.070271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451502 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.060 local terms energy: -139.683364 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -42.651 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: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -553.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.324287 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.911 local terms energy: -145.734962 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082640 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.577 local terms energy: -161.135286 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -47.837 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -597.680328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.680328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796854 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.123 local terms energy: -155.784618 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.407 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: 406 Temperature: 1.000000 Total energy: -597.980542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.980542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188602 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.001 local terms energy: -153.827254 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -50.862 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -596.198527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.198527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522952 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -163.340 Base-Backbone interact. energy: -0.003 local terms energy: -162.525949 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -589.060463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.060463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476135 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.042 local terms energy: -159.684874 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -49.787 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -581.520435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.520435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950208 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.021 local terms energy: -156.622631 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.238478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.238478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297936 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.004 local terms energy: -141.274621 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.210 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: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -557.447362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.447362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.709718 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.221 local terms energy: -146.735843 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -565.812124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.812124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.320362 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.123 local terms energy: -152.693385 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -512.475659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.475659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714707 (E_RNA) where: Base-Base interactions energy: -391.371 where: short stacking energy: -139.155 Base-Backbone interact. energy: -0.183 local terms energy: -122.132883 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -595.831428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.831428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038562 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.002 local terms energy: -157.513988 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.187 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -602.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046202 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -176.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.095859 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -592.475694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.475694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749249 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.018 local terms energy: -157.385186 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -51.198 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -598.679782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.994270 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.001 local terms energy: -163.857057 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -589.319806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722172 (E_RNA) where: Base-Base interactions energy: -428.897 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.002 local terms energy: -160.823428 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -584.806697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.000800 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.414 local terms energy: -148.262762 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -577.157768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558573 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.267596 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -561.452905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218339 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.003 local terms energy: -140.601233 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -547.082949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.082949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.533124 (E_RNA) where: Base-Base interactions energy: -418.324 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.012 local terms energy: -129.196601 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -515.911619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.911619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793096 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.171 local terms energy: -130.869606 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.345263 (E_RNA) where: Base-Base interactions energy: -451.150 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.001 local terms energy: -161.193768 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -52.797 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -599.859536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.859536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312191 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.002 local terms energy: -162.580053 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -597.539150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.906630 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.008 local terms energy: -165.658205 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -580.403970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.403970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820112 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -161.087 Base-Backbone interact. energy: 0.633 local terms energy: -155.825173 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -586.011362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.011362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145105 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.002 local terms energy: -154.417556 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -49.483 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: 408 Temperature: 1.150000 Total energy: -580.413562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.413562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.816441 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.588 local terms energy: -148.355084 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -49.683 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: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -570.704319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.704319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.068632 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.001 local terms energy: -148.971996 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -559.346591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.346591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990577 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -159.594 Base-Backbone interact. energy: -0.106 local terms energy: -140.029065 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -531.952368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.952368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333461 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.038 local terms energy: -143.220677 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -535.115986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503975 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.003 local terms energy: -128.444889 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -605.600487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.870426 (E_RNA) where: Base-Base interactions energy: -449.215 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.007 local terms energy: -156.648915 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -48.657 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -600.469276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644896 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.020 local terms energy: -152.439673 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -599.048374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169418 (E_RNA) where: Base-Base interactions energy: -438.689 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.248 local terms energy: -160.231683 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -52.727 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: 409 Temperature: 1.050000 Total energy: -597.637387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727580 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.004 local terms energy: -162.232008 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -584.786216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950332 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.000 local terms energy: -153.849083 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.383 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.332493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.475333 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.001 local terms energy: -148.117026 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -560.384385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.384385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.134731 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.287 local terms energy: -145.025385 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -561.835628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204605 (E_RNA) where: Base-Base interactions energy: -413.912 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.032 local terms energy: -148.260656 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -524.198425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.198425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.700671 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.725 local terms energy: -132.533495 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -535.705931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.705931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105560 (E_RNA) where: Base-Base interactions energy: -395.772 where: short stacking energy: -144.930 Base-Backbone interact. energy: -1.264 local terms energy: -139.069215 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -44.157 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: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -607.505478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855185 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.002 local terms energy: -166.864777 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.975900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.975900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.413016 (E_RNA) where: Base-Base interactions energy: -439.511 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.001 local terms energy: -165.901304 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -49.446 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -599.362779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.362779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.645866 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.123 local terms energy: -163.749071 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -596.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.898902 (E_RNA) where: Base-Base interactions energy: -430.666 where: short stacking energy: -165.376 Base-Backbone interact. energy: 0.207 local terms energy: -166.439670 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -51.668 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -587.726316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872394 (E_RNA) where: Base-Base interactions energy: -432.257 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.588 local terms energy: -155.260526 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -581.649465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.907009 (E_RNA) where: Base-Base interactions energy: -426.993 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.001 local terms energy: -154.912750 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -569.373857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.373857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.593917 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.002 local terms energy: -145.176460 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -48.072 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: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -564.231093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.554811 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.008 local terms energy: -144.375453 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -554.306194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.306194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.033215 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.018 local terms energy: -154.377352 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -521.149183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.504817 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -145.207 Base-Backbone interact. energy: -0.084 local terms energy: -132.538361 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -608.703971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.703971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.806002 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -178.067 Base-Backbone interact. energy: -0.004 local terms energy: -162.939436 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.417 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.695619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892393 (E_RNA) where: Base-Base interactions energy: -449.266 where: short stacking energy: -180.129 Base-Backbone interact. energy: -0.076 local terms energy: -155.549947 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -602.856494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.856494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.047990 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.445 local terms energy: -160.950294 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -590.564655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862671 (E_RNA) where: Base-Base interactions energy: -436.924 where: short stacking energy: -163.508 Base-Backbone interact. energy: 0.153 local terms energy: -154.274989 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -589.026773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.370755 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.037 local terms energy: -150.810145 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -585.168900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788495 (E_RNA) where: Base-Base interactions energy: -432.071 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.008 local terms energy: -153.710304 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -557.714102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.714102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419388 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.003 local terms energy: -142.032053 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -567.839639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.839639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.287096 (E_RNA) where: Base-Base interactions energy: -427.365 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -140.921752 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -562.375636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804025 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.003 local terms energy: -138.976223 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -527.083343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566888 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.597 local terms energy: -124.226823 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -609.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736842 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.002 local terms energy: -174.203913 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -608.510154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.765125 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.429 local terms energy: -167.601751 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.198177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.556771 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.402 local terms energy: -153.281359 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.133 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: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -582.883953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.883953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508262 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.290 local terms energy: -153.589824 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -577.878512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.099996 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.001 local terms energy: -150.062453 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -582.634905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.634905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.830111 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.001 local terms energy: -149.618254 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -576.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216137 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -151.248840 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.248 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -565.139734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.579172 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.009 local terms energy: -140.747151 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -542.448521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730973 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.596 local terms energy: -137.354161 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -546.469961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.469961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707512 (E_RNA) where: Base-Base interactions energy: -402.745 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.058 local terms energy: -143.905112 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.516 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -611.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355069 (E_RNA) where: Base-Base interactions energy: -451.837 where: short stacking energy: -175.939 Base-Backbone interact. energy: -0.003 local terms energy: -159.515211 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.850 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: 413 Temperature: 0.950000 Total energy: -606.936912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387160 (E_RNA) where: Base-Base interactions energy: -445.312 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.008 local terms energy: -162.067088 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -594.746004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.746004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340775 (E_RNA) where: Base-Base interactions energy: -436.312 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.122 local terms energy: -158.907495 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -583.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.644018 (E_RNA) where: Base-Base interactions energy: -435.701 where: short stacking energy: -163.586 Base-Backbone interact. energy: 0.651 local terms energy: -148.593775 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -585.654317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387631 (E_RNA) where: Base-Base interactions energy: -427.127 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.003 local terms energy: -159.257204 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -572.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598829 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.000 local terms energy: -152.418666 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -576.159776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.159776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343906 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.044 local terms energy: -152.888813 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -542.108976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.378382 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.281 local terms energy: -132.176328 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -42.097 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: 413 Temperature: 1.300000 Total energy: -545.852355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.146889 (E_RNA) where: Base-Base interactions energy: -414.433 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.013 local terms energy: -131.700184 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -45.018 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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -546.186980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.186980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.477160 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.010 local terms energy: -140.759151 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.826 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -618.852474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.852474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.169744 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -178.495 Base-Backbone interact. energy: -0.048 local terms energy: -169.311995 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857578 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.616940 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -591.643380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228600 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.349 local terms energy: -157.442196 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -595.971859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370250 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.239 local terms energy: -164.768316 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -577.060889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265054 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.734 local terms energy: -149.910437 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -576.695216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830350 (E_RNA) where: Base-Base interactions energy: -429.437 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.002 local terms energy: -147.391578 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -572.563892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.919307 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.157 local terms energy: -150.315120 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.400 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: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -529.066794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.066794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.454185 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.702 local terms energy: -128.291850 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -44.264 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -561.394397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.394397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.888690 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.003 local terms energy: -137.667961 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.011 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.287783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.287783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701431 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.194 local terms energy: -132.936928 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -616.842017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.842017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043587 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -174.173 Base-Backbone interact. energy: -0.004 local terms energy: -170.357806 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -601.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.163122 (E_RNA) where: Base-Base interactions energy: -438.193 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.009 local terms energy: -164.312161 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.819434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.206590 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.001 local terms energy: -155.085961 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -594.091294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.091294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.251006 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.015 local terms energy: -155.387786 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.077381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.077381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093337 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.001 local terms energy: -150.026847 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.790 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -565.739969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.739969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061854 (E_RNA) where: Base-Base interactions energy: -426.252 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.147 local terms energy: -139.662807 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -574.269270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566920 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -164.071 Base-Backbone interact. energy: -0.002 local terms energy: -148.984288 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -567.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.217231 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.283 local terms energy: -155.422518 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -535.282885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.282885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261844 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.447 local terms energy: -135.163437 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -43.551 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -546.098121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.098121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220112 (E_RNA) where: Base-Base interactions energy: -412.794 where: short stacking energy: -152.386 Base-Backbone interact. energy: 0.686 local terms energy: -134.112453 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -614.650163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.650163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.891314 (E_RNA) where: Base-Base interactions energy: -445.288 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.044 local terms energy: -169.558909 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -606.186692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.186692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455022 (E_RNA) where: Base-Base interactions energy: -453.465 where: short stacking energy: -174.728 Base-Backbone interact. energy: -0.042 local terms energy: -154.455239 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.724337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838507 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.002 local terms energy: -156.229979 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -49.768 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -593.431792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.431792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.736523 (E_RNA) where: Base-Base interactions energy: -433.863 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.006 local terms energy: -160.466711 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -590.223481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.931795 (E_RNA) where: Base-Base interactions energy: -427.536 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.574 local terms energy: -162.822194 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -567.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527770 (E_RNA) where: Base-Base interactions energy: -424.537 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.004 local terms energy: -142.986938 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -49.441 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.377760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430861 (E_RNA) where: Base-Base interactions energy: -433.680 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.158 local terms energy: -132.592711 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -46.354 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -560.839529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.839529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.199362 (E_RNA) where: Base-Base interactions energy: -418.414 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.005 local terms energy: -142.780458 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.405 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -552.496266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850764 (E_RNA) where: Base-Base interactions energy: -403.781 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.029 local terms energy: -149.040759 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.196 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -531.924801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464858 (E_RNA) where: Base-Base interactions energy: -402.284 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.118 local terms energy: -130.062996 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -614.605159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.605159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813109 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -174.231 Base-Backbone interact. energy: -0.238 local terms energy: -166.808641 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -50.012 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -610.212019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.212019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.223706 (E_RNA) where: Base-Base interactions energy: -446.453 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.001 local terms energy: -163.769823 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.624 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -605.001254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.001254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390788 (E_RNA) where: Base-Base interactions energy: -443.542 where: short stacking energy: -176.645 Base-Backbone interact. energy: -0.631 local terms energy: -162.436477 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -593.756066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.756066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948496 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -156.367190 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -583.172269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558187 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.002 local terms energy: -157.688796 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -576.106710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.511351 (E_RNA) where: Base-Base interactions energy: -418.716 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.043 local terms energy: -157.752167 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -571.014070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340064 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.002 local terms energy: -158.891209 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -559.224995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.224995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412970 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.038 local terms energy: -136.829243 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.169 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: 417 Temperature: 1.300000 Total energy: -553.246809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.246809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523534 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.002 local terms energy: -141.053263 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.795 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -518.156995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.156995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.645251 (E_RNA) where: Base-Base interactions energy: -384.508 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.208 local terms energy: -133.928560 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -42.314 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -614.646134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.646134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809276 (E_RNA) where: Base-Base interactions energy: -451.153 where: short stacking energy: -176.566 Base-Backbone interact. energy: -0.001 local terms energy: -163.655659 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.890909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.890909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064916 (E_RNA) where: Base-Base interactions energy: -445.951 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.000 local terms energy: -159.113500 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -602.761030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.761030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897727 (E_RNA) where: Base-Base interactions energy: -443.605 where: short stacking energy: -173.032 Base-Backbone interact. energy: -0.001 local terms energy: -159.291616 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -50.670 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: 418 Temperature: 1.050000 Total energy: -600.197323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392798 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.575 local terms energy: -164.631038 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.891 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -582.838915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414417 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.019 local terms energy: -162.547263 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -572.383600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878520 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.038 local terms energy: -156.661518 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.580545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.580545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.877107 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.005 local terms energy: -142.157002 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -553.705143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518469 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -158.839 Base-Backbone interact. energy: -0.002 local terms energy: -138.935992 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -551.699160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.699160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071194 (E_RNA) where: Base-Base interactions energy: -429.528 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.043 local terms energy: -122.500323 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -508.243007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.243007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970929 (E_RNA) where: Base-Base interactions energy: -369.225 where: short stacking energy: -132.114 Base-Backbone interact. energy: 0.901 local terms energy: -142.646603 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.315936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.315936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.449621 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.005 local terms energy: -167.923381 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -52.010 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -610.594514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.594514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.915495 (E_RNA) where: Base-Base interactions energy: -447.402 where: short stacking energy: -172.807 Base-Backbone interact. energy: -0.000 local terms energy: -163.513677 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.738052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.861152 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.005 local terms energy: -160.557029 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -598.444735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639278 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.003 local terms energy: -151.140149 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.105 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: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -590.819524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306609 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.041 local terms energy: -155.315850 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -574.530708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.530708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.003736 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.549 local terms energy: -149.915524 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -573.888118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.888118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494730 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.057 local terms energy: -151.337685 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -553.024188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750650 (E_RNA) where: Base-Base interactions energy: -410.150 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.003 local terms energy: -143.597104 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -555.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.718183 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.003 local terms energy: -148.489586 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -525.902970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.902970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.471405 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.714 local terms energy: -131.972483 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -614.687825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.737921 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -177.552 Base-Backbone interact. energy: -0.156 local terms energy: -174.831573 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649569 (E_RNA) where: Base-Base interactions energy: -446.672 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.005 local terms energy: -159.973347 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -52.542 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -599.104483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.104483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241663 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.280 local terms energy: -165.406416 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.960 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: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -591.379126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886841 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.000 local terms energy: -155.946901 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -584.512751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.871125 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.001 local terms energy: -160.532262 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -577.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681223 (E_RNA) where: Base-Base interactions energy: -433.898 where: short stacking energy: -165.465 Base-Backbone interact. energy: -0.003 local terms energy: -149.595978 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -557.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.127533 (E_RNA) where: Base-Base interactions energy: -414.469 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.192 local terms energy: -143.949165 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -540.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.200558 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.617 local terms energy: -134.043652 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -44.218 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -537.847664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389459 (E_RNA) where: Base-Base interactions energy: -401.775 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.010 local terms energy: -136.604338 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -552.174422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.174422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.735378 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.244 local terms energy: -142.334044 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -608.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716607 (E_RNA) where: Base-Base interactions energy: -434.707 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.010 local terms energy: -173.999726 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -604.232353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506631 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.000 local terms energy: -172.954106 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -601.166926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217163 (E_RNA) where: Base-Base interactions energy: -439.271 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.945381 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.396 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -592.220936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.220936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544135 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.001 local terms energy: -149.105519 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -578.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512027 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.008 local terms energy: -156.799143 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -566.315652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548669 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -160.897 Base-Backbone interact. energy: 0.182 local terms energy: -140.505429 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -568.528425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803620 (E_RNA) where: Base-Base interactions energy: -421.689 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.006 local terms energy: -147.500779 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -554.236098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893032 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.014 local terms energy: -150.669917 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -540.335625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.335625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058459 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.002 local terms energy: -127.176240 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -546.609556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.730483 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -157.224 Base-Backbone interact. energy: -0.001 local terms energy: -134.433751 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -46.311 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: 422 Temperature: 0.900000 Total energy: -601.651945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070384 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.006 local terms energy: -162.661219 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -604.076100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264680 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.239 local terms energy: -164.817503 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -602.220436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.482694 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.053 local terms energy: -170.023048 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -593.157537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500385 (E_RNA) where: Base-Base interactions energy: -439.913 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.240 local terms energy: -153.347441 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -569.419326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.419326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.793129 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -149.150647 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -584.645617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.749836 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.200 local terms energy: -155.215703 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.011786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.011786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301220 (E_RNA) where: Base-Base interactions energy: -425.438 where: short stacking energy: -161.026 Base-Backbone interact. energy: 1.353 local terms energy: -145.215591 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -548.146615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589104 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -156.790 Base-Backbone interact. energy: 0.410 local terms energy: -135.140941 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -551.604637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724381 (E_RNA) where: Base-Base interactions energy: -428.226 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.281 local terms energy: -123.216771 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -546.448000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.707387 (E_RNA) where: Base-Base interactions energy: -405.161 where: short stacking energy: -148.297 Base-Backbone interact. energy: -0.022 local terms energy: -141.524750 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.944163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.248299 (E_RNA) where: Base-Base interactions energy: -445.910 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.307 local terms energy: -165.031531 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -608.633760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.633760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.758654 (E_RNA) where: Base-Base interactions energy: -445.511 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.290 local terms energy: -162.958192 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -50.856 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -601.266324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.511051 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.002 local terms energy: -165.369213 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.088 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: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -593.844346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.844346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.925055 (E_RNA) where: Base-Base interactions energy: -437.415 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.002 local terms energy: -156.651237 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.993226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.993226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.097111 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.054 local terms energy: -143.667510 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -576.658116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.658116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800375 (E_RNA) where: Base-Base interactions energy: -428.388 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.002 local terms energy: -148.410750 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.325 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: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -591.255345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.420209 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.245 local terms energy: -149.486164 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.933014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416960 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.325 local terms energy: -141.232309 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -542.274343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.274343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.903924 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.010 local terms energy: -141.544065 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -542.198262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.198262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.306928 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.000 local terms energy: -144.159908 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.115 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -607.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662380 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.001 local terms energy: -163.353482 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.541 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -604.338740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559105 (E_RNA) where: Base-Base interactions energy: -450.303 where: short stacking energy: -177.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.255588 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -49.915 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: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -593.728950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.728950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.202112 (E_RNA) where: Base-Base interactions energy: -429.557 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -164.644438 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -586.783479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241619 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.001 local terms energy: -156.798659 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.341 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: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -591.579366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.579366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.054292 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -158.529725 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -576.598325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943430 (E_RNA) where: Base-Base interactions energy: -412.750 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.046 local terms energy: -164.147523 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -584.471535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931142 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -168.856 Base-Backbone interact. energy: -0.002 local terms energy: -153.413396 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -560.837308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426030 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -156.647 Base-Backbone interact. energy: 0.799 local terms energy: -147.767104 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -554.252245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435775 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.184 local terms energy: -147.237114 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.691 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -532.693276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019940 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -148.278 Base-Backbone interact. energy: -0.046 local terms energy: -141.220804 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -47.216 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: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -615.291584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.291584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460404 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -173.818 Base-Backbone interact. energy: -0.002 local terms energy: -160.077099 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -611.979245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.979245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.993714 (E_RNA) where: Base-Base interactions energy: -451.725 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.042 local terms energy: -160.767265 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.772101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.848674 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -158.589172 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -50.350 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: 425 Temperature: 1.050000 Total energy: -589.600102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.600102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.969494 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.003 local terms energy: -161.961612 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -579.585558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.585558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.824131 (E_RNA) where: Base-Base interactions energy: -430.509 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.003 local terms energy: -149.312153 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -577.776018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.776018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193155 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.007 local terms energy: -144.719275 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -560.705874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748623 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -158.700 Base-Backbone interact. energy: 0.016 local terms energy: -137.588505 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -49.913 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: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -566.139589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986419 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.002 local terms energy: -157.079703 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -559.030989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.049995 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.005 local terms energy: -151.328242 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -540.140880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837802 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.271 local terms energy: -132.216372 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -613.378485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.378485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.813988 (E_RNA) where: Base-Base interactions energy: -443.099 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.001 local terms energy: -170.868538 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -604.363381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.363381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.659221 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -163.828703 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -604.693864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.693864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905734 (E_RNA) where: Base-Base interactions energy: -444.313 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.290 local terms energy: -160.303064 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.134 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -592.917785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.917785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.130344 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.002 local terms energy: -154.557358 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -588.006445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.006445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339360 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.044 local terms energy: -154.880535 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.264 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: 426 Temperature: 1.150000 Total energy: -585.650050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486047 (E_RNA) where: Base-Base interactions energy: -425.720 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.012 local terms energy: -160.753881 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -571.883826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210223 (E_RNA) where: Base-Base interactions energy: -427.831 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.001 local terms energy: -144.378010 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -570.305286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.305286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829425 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.004 local terms energy: -152.030948 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -537.822358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.822358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469736 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.107 local terms energy: -134.105223 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -556.032842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649192 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.008 local terms energy: -146.495842 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.849466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.849466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948235 (E_RNA) where: Base-Base interactions energy: -447.568 where: short stacking energy: -173.416 Base-Backbone interact. energy: -0.044 local terms energy: -164.336025 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -52.795 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: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -601.403771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625671 (E_RNA) where: Base-Base interactions energy: -445.126 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.004 local terms energy: -156.495922 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.156 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.731789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.975020 (E_RNA) where: Base-Base interactions energy: -438.650 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.123 local terms energy: -159.354778 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -587.580847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.580847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811434 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -170.601 Base-Backbone interact. energy: -0.122 local terms energy: -148.820700 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -592.280042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855557 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.003 local terms energy: -154.302105 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -573.543929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.543929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209058 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.001 local terms energy: -148.520807 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -580.347970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.820637 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.002 local terms energy: -152.399926 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -560.749399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.749399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.916022 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.163 local terms energy: -154.725137 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -537.964809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.964809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.835143 (E_RNA) where: Base-Base interactions energy: -402.623 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.388 local terms energy: -135.824440 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -548.459937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381867 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -146.107 Base-Backbone interact. energy: -0.212 local terms energy: -150.462036 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -611.134234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.134234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.190387 (E_RNA) where: Base-Base interactions energy: -446.901 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.005 local terms energy: -164.283877 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -602.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526063 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.180 local terms energy: -165.006858 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -592.950669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.950669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.145635 (E_RNA) where: Base-Base interactions energy: -430.208 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -164.016091 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -587.423145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786362 (E_RNA) where: Base-Base interactions energy: -437.870 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.240 local terms energy: -149.676341 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -47.463 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -573.582311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.582311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973974 (E_RNA) where: Base-Base interactions energy: -425.349 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.006 local terms energy: -148.619047 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.583 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -582.128142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358037 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.003 local terms energy: -156.296446 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -47.514 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -565.129059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.129059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361777 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.127 local terms energy: -146.384098 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.722 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -563.436174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.436174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598735 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.008 local terms energy: -150.007770 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.305 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -556.613166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.613166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.888275 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.197 local terms energy: -136.257110 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -49.231 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -524.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853471 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.001 local terms energy: -115.961100 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -48.587 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -612.345110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.345110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391460 (E_RNA) where: Base-Base interactions energy: -450.117 where: short stacking energy: -175.938 Base-Backbone interact. energy: -0.007 local terms energy: -162.267627 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -51.712 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -612.007965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.420040 (E_RNA) where: Base-Base interactions energy: -452.624 where: short stacking energy: -176.266 Base-Backbone interact. energy: -0.045 local terms energy: -159.750227 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -597.693610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139071 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.012 local terms energy: -164.731866 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -583.503812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087641 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -167.567 Base-Backbone interact. energy: -0.042 local terms energy: -152.941374 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -583.846239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.846239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368729 (E_RNA) where: Base-Base interactions energy: -425.205 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.007 local terms energy: -159.157382 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.545960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670171 (E_RNA) where: Base-Base interactions energy: -423.015 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.009 local terms energy: -154.646232 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -50.477 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -565.926536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.285213 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -161.548 Base-Backbone interact. energy: 1.791 local terms energy: -155.563521 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -47.916 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -565.924129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159117 (E_RNA) where: Base-Base interactions energy: -427.870 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.158 local terms energy: -138.131236 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -554.669086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.669086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.000240 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.002 local terms energy: -146.947624 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -538.269294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.889868 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.121 local terms energy: -132.617001 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -606.875033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.875033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947408 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -176.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.142841 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.442915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.442915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657317 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.002 local terms energy: -168.792315 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.272 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -594.339123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688652 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -167.642 Base-Backbone interact. energy: -0.123 local terms energy: -155.901045 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714604 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -154.736819 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.955 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.251688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584161 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.004 local terms energy: -157.101968 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -578.811952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.811952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.008761 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -167.393 Base-Backbone interact. energy: 0.130 local terms energy: -148.358827 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -567.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880003 (E_RNA) where: Base-Base interactions energy: -412.967 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.156 local terms energy: -154.757042 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -560.641556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147765 (E_RNA) where: Base-Base interactions energy: -407.988 where: short stacking energy: -161.199 Base-Backbone interact. energy: -0.000 local terms energy: -153.159071 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -535.304026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783344 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.052 local terms energy: -136.072584 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -48.546 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -540.749727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.749727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300136 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.014 local terms energy: -136.569135 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.477358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.799880 (E_RNA) where: Base-Base interactions energy: -450.662 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.211 local terms energy: -160.926722 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -51.642 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: 431 Temperature: 0.950000 Total energy: -605.968568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.968568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.086952 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -175.950 Base-Backbone interact. energy: -0.042 local terms energy: -158.504091 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -601.329716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477505 (E_RNA) where: Base-Base interactions energy: -446.033 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.286 local terms energy: -155.158229 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -592.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847821 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.001 local terms energy: -152.753052 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.568 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: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -573.370589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.370589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.631640 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.004 local terms energy: -146.446488 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -49.501 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -570.688754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.910325 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -150.631452 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -568.248530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.593803 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.288 local terms energy: -155.047569 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -570.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016735 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.003 local terms energy: -143.776251 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -542.852996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108132 (E_RNA) where: Base-Base interactions energy: -406.009 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.008 local terms energy: -137.091505 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -544.825214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.282276 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.251 local terms energy: -125.947654 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.287506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.287506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567649 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.002 local terms energy: -161.521360 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -52.073 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.078020 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.362 local terms energy: -165.035495 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -604.026317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.026317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.149920 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.003 local terms energy: -161.213693 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -587.855706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.855706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322227 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.455954 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -583.933410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.361149 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.041 local terms energy: -148.518871 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -580.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.315037 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -164.259 Base-Backbone interact. energy: 0.177 local terms energy: -148.543222 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -570.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525002 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.002 local terms energy: -149.482499 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -567.875702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458191 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.019 local terms energy: -155.906492 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -555.728733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037990 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.254 local terms energy: -149.540368 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -533.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121956 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.031 local terms energy: -128.692846 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -44.975 Dist. restrs. and SS energy: 0.973 (S_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: 433 Temperature: 0.900000 Total energy: -607.889166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.889166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.096898 (E_RNA) where: Base-Base interactions energy: -447.942 where: short stacking energy: -173.928 Base-Backbone interact. energy: -0.001 local terms energy: -160.153630 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.123 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.522206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.776116 (E_RNA) where: Base-Base interactions energy: -440.645 where: short stacking energy: -170.902 Base-Backbone interact. energy: -0.001 local terms energy: -164.129691 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -51.794 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -592.326135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.426632 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.073469 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.624 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -592.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.956264 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.290 local terms energy: -155.356720 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -586.781435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.781435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.991713 (E_RNA) where: Base-Base interactions energy: -429.575 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -157.416097 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.678 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.286273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296413 (E_RNA) where: Base-Base interactions energy: -433.633 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.006 local terms energy: -143.657207 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -46.144 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: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -564.318207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702055 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.159 local terms energy: -154.822807 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.483 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: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -556.340153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.547984 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.007 local terms energy: -129.853622 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -562.578123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.578123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117951 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.002 local terms energy: -152.075723 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -538.783204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.783204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888754 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.002 local terms energy: -133.547277 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.679592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.275630 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.043 local terms energy: -172.082451 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -598.567390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.036272 (E_RNA) where: Base-Base interactions energy: -436.731 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.000 local terms energy: -162.304397 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.110 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -598.257599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424994 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.004 local terms energy: -158.317369 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -587.885792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.885792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.195223 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -165.036 Base-Backbone interact. energy: -0.005 local terms energy: -160.875033 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.652 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -588.084484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.084484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281094 (E_RNA) where: Base-Base interactions energy: -434.729 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.158 local terms energy: -153.394511 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -47.546 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -578.553502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.964398 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -164.924 Base-Backbone interact. energy: -0.239 local terms energy: -154.019982 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -576.690529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.690529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.761368 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -144.144746 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -558.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870543 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -155.359 Base-Backbone interact. energy: -0.002 local terms energy: -144.493271 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -553.379071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.379071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.559893 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -156.731 Base-Backbone interact. energy: -0.003 local terms energy: -139.172402 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.295 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: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -545.707128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.707128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.283876 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.008 local terms energy: -152.425129 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.038237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187372 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -175.102 Base-Backbone interact. energy: -0.001 local terms energy: -167.322120 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -49.898 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -608.261403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.538686 (E_RNA) where: Base-Base interactions energy: -439.272 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.000 local terms energy: -169.265863 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -605.793575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.793575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.175084 (E_RNA) where: Base-Base interactions energy: -444.383 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.005 local terms energy: -161.787797 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -583.398270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765796 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.179 local terms energy: -150.944603 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.628101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.628101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.830877 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.001 local terms energy: -144.167461 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -592.190518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.389122 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.041 local terms energy: -166.751748 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -51.805 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: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -564.681967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.159347 (E_RNA) where: Base-Base interactions energy: -421.037 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.128 local terms energy: -143.994215 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -563.910632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266798 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.242 local terms energy: -150.523711 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.487 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -564.383279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.383279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.202391 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.001 local terms energy: -150.999034 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -552.544279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776872 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.032 local terms energy: -141.742490 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -611.540179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.540179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.697875 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -173.179 Base-Backbone interact. energy: -0.088 local terms energy: -166.594548 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -607.587154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.714443 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.239 local terms energy: -167.869489 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.650 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.018491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146355 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.289 local terms energy: -156.825593 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -597.297922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492476 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.002 local terms energy: -158.812043 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -48.304 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -582.121856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.425730 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -161.606 Base-Backbone interact. energy: 0.032 local terms energy: -154.251882 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.711 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: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -567.796203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330800 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.003 local terms energy: -146.996906 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -579.092297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.092297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.624869 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.001 local terms energy: -155.089796 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -567.577287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.577287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920521 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.000 local terms energy: -161.590481 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -559.064640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.539756 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.283 local terms energy: -141.214302 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -533.677948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.677948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468812 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -152.716 Base-Backbone interact. energy: -0.016 local terms energy: -123.057567 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -612.404385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.404385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561707 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.001 local terms energy: -168.684630 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -596.509044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.728564 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -163.910 Base-Backbone interact. energy: -0.592 local terms energy: -167.245173 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.957 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -593.504791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.504791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717225 (E_RNA) where: Base-Base interactions energy: -427.626 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.149 local terms energy: -165.942638 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -587.137870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.137870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359546 (E_RNA) where: Base-Base interactions energy: -437.089 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.167 local terms energy: -150.103967 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -575.766481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151396 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.008 local terms energy: -148.931580 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -579.162217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.162217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.044264 (E_RNA) where: Base-Base interactions energy: -423.034 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.005 local terms energy: -157.005101 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -580.328745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549694 (E_RNA) where: Base-Base interactions energy: -434.064 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.042 local terms energy: -146.444087 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -571.519642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030409 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.295 local terms energy: -153.488296 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -47.585 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -557.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372726 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.240 local terms energy: -145.771094 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -47.174 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: 437 Temperature: 1.350000 Total energy: -546.512509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.512509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.985311 (E_RNA) where: Base-Base interactions energy: -406.365 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.004 local terms energy: -140.616234 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.946578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.946578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.332466 (E_RNA) where: Base-Base interactions energy: -444.506 where: short stacking energy: -174.918 Base-Backbone interact. energy: -0.326 local terms energy: -164.500134 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -601.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.593608 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.216 local terms energy: -162.548689 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154521 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.009 local terms energy: -163.231908 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -51.251 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -591.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084001 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.001 local terms energy: -158.065797 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -579.233830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.233830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.487787 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.015 local terms energy: -144.866872 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -572.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437312 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.004 local terms energy: -146.138094 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -578.367334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.367334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.672054 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.122 local terms energy: -154.771322 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -563.827685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111413 (E_RNA) where: Base-Base interactions energy: -422.324 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.002 local terms energy: -141.784982 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -45.536 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: 438 Temperature: 1.300000 Total energy: -542.472125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.472125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930433 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.019 local terms energy: -134.203536 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -552.063712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272529 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -156.314 Base-Backbone interact. energy: 0.099 local terms energy: -139.182933 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -48.370 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) out arg RESULTS//1/H75-80b392c8_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -608.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.409694 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -165.333279 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.829642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.829642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.956596 (E_RNA) where: Base-Base interactions energy: -444.004 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -159.951008 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.175 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: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -590.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925076 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.002 local terms energy: -161.849157 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -586.338103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.338103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501292 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.240 local terms energy: -160.738512 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -592.336733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.336733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682487 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.002 local terms energy: -156.374717 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -51.678 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -576.857369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359921 (E_RNA) where: Base-Base interactions energy: -425.690 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.000 local terms energy: -151.669706 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -48.725 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -559.302030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.476569 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.295 local terms energy: -143.254699 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -47.618 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: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.353959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.353959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338665 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.012 local terms energy: -140.678746 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -571.216826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.166205 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.013 local terms energy: -152.110507 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -550.070619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.070619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732722 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.163 local terms energy: -129.742110 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -607.909406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180001 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.007 local terms energy: -172.637959 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -606.456574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.456574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667569 (E_RNA) where: Base-Base interactions energy: -444.225 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.441243 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -594.115722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228763 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.010 local terms energy: -157.304568 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.608 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: 440 Temperature: 1.050000 Total energy: -596.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.098481 (E_RNA) where: Base-Base interactions energy: -434.533 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.002 local terms energy: -162.563324 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -593.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268788 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.000 local terms energy: -151.635316 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -582.577897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.577897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064546 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.006 local terms energy: -156.817968 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989059 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.174 local terms energy: -153.221183 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -553.711848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.711848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905756 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.003 local terms energy: -138.871740 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -562.233399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.233399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666041 (E_RNA) where: Base-Base interactions energy: -420.235 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.001 local terms energy: -142.429791 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -560.552876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.160395 (E_RNA) where: Base-Base interactions energy: -410.720 where: short stacking energy: -158.352 Base-Backbone interact. energy: 0.266 local terms energy: -150.818609 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)