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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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/H112-5714befd/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H112-5714befd/inputs/seq.fa: 2 curr_seq: _UAGCAUUUUCUUUUCUCUAGC_ curr_seq: _GCUAGAGAAAAGAAAAUGCUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAGCAUUUUCUUUUCUCUAGC chainId: B, chainSeq: GCUAGAGAAAAGAAAAUGCUA 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: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 650.649896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 650.649896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828905 (E_RNA) where: Base-Base interactions energy: -2.562 where: short stacking energy: -2.562 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: 753.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -371.118224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.118224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.491147 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -86.420 Base-Backbone interact. energy: -0.363 local terms energy: -112.705135 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -334.466726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.466726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424835 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.244 local terms energy: -99.611440 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -335.070530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.070530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.682993 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -95.524 Base-Backbone interact. energy: -0.310 local terms energy: -103.083911 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 13.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -294.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.897727 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -83.129 Base-Backbone interact. energy: 0.059 local terms energy: -106.893449 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 15.501 (S_DIST_RNA) chem. 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: -333.427503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.427503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.235984 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -71.122 Base-Backbone interact. energy: -0.149 local terms energy: -117.547114 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.839 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -259.082059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.082059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384566 (E_RNA) where: Base-Base interactions energy: -189.953 where: short stacking energy: -71.707 Base-Backbone interact. energy: -1.955 local terms energy: -89.476292 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -21.611 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -288.173939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.173939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.723318 (E_RNA) where: Base-Base interactions energy: -194.100 where: short stacking energy: -67.495 Base-Backbone interact. energy: 1.987 local terms energy: -110.123324 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -241.902762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.902762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.094710 (E_RNA) where: Base-Base interactions energy: -157.322 where: short stacking energy: -47.791 Base-Backbone interact. energy: 0.185 local terms energy: -101.792363 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -201.380448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.380448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.802423 (E_RNA) where: Base-Base interactions energy: -139.784 where: short stacking energy: -44.261 Base-Backbone interact. energy: 2.819 local terms energy: -86.837007 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 22.422 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -275.496278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.496278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.309647 (E_RNA) where: Base-Base interactions energy: -195.665 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.125 local terms energy: -101.519376 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 21.813 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -398.016229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.016229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.319388 (E_RNA) where: Base-Base interactions energy: -280.790 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.640 local terms energy: -125.353170 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -381.393737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.546061 (E_RNA) where: Base-Base interactions energy: -267.499 where: short stacking energy: -99.764 Base-Backbone interact. energy: -1.351 local terms energy: -122.696074 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -362.897750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.897750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585446 (E_RNA) where: Base-Base interactions energy: -260.058 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.819 local terms energy: -109.708749 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 7.688 (S_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: -401.005676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.005676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946048 (E_RNA) where: Base-Base interactions energy: -303.551 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.281 local terms energy: -102.220504 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -346.052789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.052789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728725 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -89.367 Base-Backbone interact. energy: -0.157 local terms energy: -109.953622 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. 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: -340.505627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.065960 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -82.110 Base-Backbone interact. energy: -1.159 local terms energy: -97.398534 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -379.462538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.514297 (E_RNA) where: Base-Base interactions energy: -281.808 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.270 local terms energy: -102.435822 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -22.605 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -394.526973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.526973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.092935 (E_RNA) where: Base-Base interactions energy: -289.398 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.448 local terms energy: -118.246599 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 13.566 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -302.348314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.348314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.490675 (E_RNA) where: Base-Base interactions energy: -227.039 where: short stacking energy: -80.404 Base-Backbone interact. energy: -1.471 local terms energy: -89.941931 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -377.418638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.418638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.177876 (E_RNA) where: Base-Base interactions energy: -281.037 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.194 local terms energy: -103.947099 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -424.401112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.401112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390090 (E_RNA) where: Base-Base interactions energy: -303.946 where: short stacking energy: -98.072 Base-Backbone interact. energy: -0.070 local terms energy: -125.005613 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -396.319429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.319429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.473724 (E_RNA) where: Base-Base interactions energy: -294.356 where: short stacking energy: -96.376 Base-Backbone interact. energy: -0.440 local terms energy: -112.102175 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -415.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.714588 (E_RNA) where: Base-Base interactions energy: -315.040 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.493 local terms energy: -103.182012 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -352.410172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.410172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148836 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.987 local terms energy: -108.052856 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -383.594910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.253701 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -108.287 Base-Backbone interact. energy: -1.063 local terms energy: -125.353904 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 13.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -411.231651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.231651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.411135 (E_RNA) where: Base-Base interactions energy: -306.886 where: short stacking energy: -99.304 Base-Backbone interact. energy: -0.015 local terms energy: -109.287878 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -464.440324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.440324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.400841 (E_RNA) where: Base-Base interactions energy: -341.702 where: short stacking energy: -121.244 Base-Backbone interact. energy: 0.102 local terms energy: -123.800900 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -395.550131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.550131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.626108 (E_RNA) where: Base-Base interactions energy: -285.669 where: short stacking energy: -86.139 Base-Backbone interact. energy: -0.507 local terms energy: -115.449541 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 6.076 (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: 4 Temperature: 1.300000 Total energy: -374.029077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.029077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.027440 (E_RNA) where: Base-Base interactions energy: -269.158 where: short stacking energy: -88.425 Base-Backbone interact. energy: -0.820 local terms energy: -120.049897 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. 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: -309.609919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.609919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.619493 (E_RNA) where: Base-Base interactions energy: -218.585 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.488 local terms energy: -108.344248 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 17.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -430.473668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.473668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.055973 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.018 local terms energy: -120.913229 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -24.194 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.683934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.683934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.580369 (E_RNA) where: Base-Base interactions energy: -310.207 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.499 local terms energy: -119.149834 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -421.611407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.611407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.877596 (E_RNA) where: Base-Base interactions energy: -313.619 where: short stacking energy: -96.700 Base-Backbone interact. energy: -1.285 local terms energy: -111.973113 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 5.266 (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: 5 Temperature: 1.050000 Total energy: -437.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.031169 (E_RNA) where: Base-Base interactions energy: -324.314 where: short stacking energy: -123.673 Base-Backbone interact. energy: -1.406 local terms energy: -122.311481 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 10.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -355.178278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.178278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.837567 (E_RNA) where: Base-Base interactions energy: -250.672 where: short stacking energy: -96.166 Base-Backbone interact. energy: -0.235 local terms energy: -111.077784 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -476.635964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.741949 (E_RNA) where: Base-Base interactions energy: -351.447 where: short stacking energy: -125.534 Base-Backbone interact. energy: -0.010 local terms energy: -126.285662 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -39.659 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -418.769721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.769721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.733649 (E_RNA) where: Base-Base interactions energy: -305.136 where: short stacking energy: -109.521 Base-Backbone interact. energy: -0.019 local terms energy: -118.578499 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 4.964 (S_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: -395.041611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.041611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.642571 (E_RNA) where: Base-Base interactions energy: -288.508 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.524 local terms energy: -120.610520 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 14.601 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -412.396329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.396329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.099022 (E_RNA) where: Base-Base interactions energy: -294.874 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.603 local terms energy: -121.621698 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 4.703 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -328.887540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.668107 (E_RNA) where: Base-Base interactions energy: -236.884 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.436 local terms energy: -105.347444 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 13.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -443.877176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.877176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.739412 (E_RNA) where: Base-Base interactions energy: -332.880 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.326 local terms energy: -113.533747 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -427.844683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.844683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.628541 (E_RNA) where: Base-Base interactions energy: -314.335 where: short stacking energy: -105.551 Base-Backbone interact. energy: -0.021 local terms energy: -121.421132 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -459.124880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.124880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.306044 (E_RNA) where: Base-Base interactions energy: -339.774 where: short stacking energy: -122.268 Base-Backbone interact. energy: -1.681 local terms energy: -127.851322 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 10.181 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -418.778211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.778211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.571866 (E_RNA) where: Base-Base interactions energy: -314.898 where: short stacking energy: -113.073 Base-Backbone interact. energy: -0.622 local terms energy: -110.052026 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -498.826791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.826791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606408 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.003 local terms energy: -135.387515 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -406.341721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.341721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.417778 (E_RNA) where: Base-Base interactions energy: -300.505 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.445 local terms energy: -108.510530 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 3.076 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -410.867330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.867330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.176038 (E_RNA) where: Base-Base interactions energy: -298.814 where: short stacking energy: -106.759 Base-Backbone interact. energy: 1.893 local terms energy: -125.254782 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -28.367 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -414.993335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.993335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.567597 (E_RNA) where: Base-Base interactions energy: -306.472 where: short stacking energy: -98.451 Base-Backbone interact. energy: -0.133 local terms energy: -114.435226 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -370.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099874 (E_RNA) where: Base-Base interactions energy: -267.714 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.040 local terms energy: -114.345638 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 11.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -360.318760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.318760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.938056 (E_RNA) where: Base-Base interactions energy: -263.250 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.405 local terms energy: -102.490155 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -441.688859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.688859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.861385 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -114.681 Base-Backbone interact. energy: 1.150 local terms energy: -116.571806 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 4.173 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -454.984660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.984660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306486 (E_RNA) where: Base-Base interactions energy: -327.693 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.825 local terms energy: -137.788760 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -423.726980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.726980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.610054 (E_RNA) where: Base-Base interactions energy: -318.824 where: short stacking energy: -100.757 Base-Backbone interact. energy: -0.008 local terms energy: -108.928471 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -491.160629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.160629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651135 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.166 local terms energy: -140.885707 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -427.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.085142 (E_RNA) where: Base-Base interactions energy: -320.323 where: short stacking energy: -110.005 Base-Backbone interact. energy: 3.169 local terms energy: -113.930733 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -406.879520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.879520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.543166 (E_RNA) where: Base-Base interactions energy: -301.104 where: short stacking energy: -109.222 Base-Backbone interact. energy: -0.106 local terms energy: -111.333215 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. 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: -408.206366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.206366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.824444 (E_RNA) where: Base-Base interactions energy: -300.869 where: short stacking energy: -98.980 Base-Backbone interact. energy: -1.282 local terms energy: -112.672903 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 6.618 (S_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: 7 Temperature: 1.250000 Total energy: -412.434509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.323987 (E_RNA) where: Base-Base interactions energy: -297.816 where: short stacking energy: -101.172 Base-Backbone interact. energy: -0.050 local terms energy: -119.457742 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -29.400 Dist. restrs. and SS energy: 4.889 (S_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: 7 Temperature: 1.300000 Total energy: -389.452942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.452942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.573009 (E_RNA) where: Base-Base interactions energy: -281.259 where: short stacking energy: -104.644 Base-Backbone interact. energy: 0.001 local terms energy: -117.315379 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 9.120 (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: 7 Temperature: 1.350000 Total energy: -372.296631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.378375 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -88.831 Base-Backbone interact. energy: -0.362 local terms energy: -116.887711 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -496.397614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.583813 (E_RNA) where: Base-Base interactions energy: -356.863 where: short stacking energy: -132.973 Base-Backbone interact. energy: -1.128 local terms energy: -142.592523 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 4.186 (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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -437.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.682857 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -111.608 Base-Backbone interact. energy: -0.714 local terms energy: -111.747227 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -502.562133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.562133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193934 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -138.979 Base-Backbone interact. energy: 0.035 local terms energy: -143.607123 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -403.968641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.968641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.575883 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -92.191 Base-Backbone interact. energy: 1.146 local terms energy: -109.977739 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 6.607 (S_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: 8 Temperature: 1.100000 Total energy: -440.211112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.211112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.713778 (E_RNA) where: Base-Base interactions energy: -329.659 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.695 local terms energy: -117.883522 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -398.357438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.357438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.265457 (E_RNA) where: Base-Base interactions energy: -302.755 where: short stacking energy: -93.953 Base-Backbone interact. energy: 0.045 local terms energy: -102.439453 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -436.779203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.779203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644700 (E_RNA) where: Base-Base interactions energy: -317.451 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.242 local terms energy: -122.977840 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.616484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274913 (E_RNA) where: Base-Base interactions energy: -318.582 where: short stacking energy: -110.982 Base-Backbone interact. energy: 0.841 local terms energy: -122.533312 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 7.658 (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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -402.336459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.336459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.136996 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -106.175 Base-Backbone interact. energy: 1.082 local terms energy: -111.276081 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 8.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -359.896962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.877287 (E_RNA) where: Base-Base interactions energy: -272.799 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.019 local terms energy: -93.058988 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 5.980 (S_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: 9 Temperature: 0.900000 Total energy: -495.339650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660074 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -131.711 Base-Backbone interact. energy: -0.969 local terms energy: -142.439853 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -508.592467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.941155 (E_RNA) where: Base-Base interactions energy: -369.240 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.113 local terms energy: -139.588334 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -39.335 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -426.137832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.137832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.215249 (E_RNA) where: Base-Base interactions energy: -316.912 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.804 local terms energy: -114.751340 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -450.715960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.715960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.328202 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -124.675 Base-Backbone interact. energy: -0.727 local terms energy: -135.504526 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -414.274909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.274909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.206509 (E_RNA) where: Base-Base interactions energy: -311.881 where: short stacking energy: -107.684 Base-Backbone interact. energy: -0.134 local terms energy: -107.191156 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -24.799 Dist. restrs. and SS energy: 4.932 (S_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: -402.028128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.028128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.885592 (E_RNA) where: Base-Base interactions energy: -285.144 where: short stacking energy: -99.616 Base-Backbone interact. energy: 1.047 local terms energy: -127.190814 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -24.269 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -426.609501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.195113 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.303 local terms energy: -135.981382 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -402.126052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.126052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.667265 (E_RNA) where: Base-Base interactions energy: -292.110 where: short stacking energy: -100.861 Base-Backbone interact. energy: -0.423 local terms energy: -119.134171 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 9.541 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -390.252938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.006941 (E_RNA) where: Base-Base interactions energy: -281.950 where: short stacking energy: -99.348 Base-Backbone interact. energy: -0.228 local terms energy: -117.828663 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -30.835 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -355.521562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.521562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005057 (E_RNA) where: Base-Base interactions energy: -261.397 where: short stacking energy: -93.817 Base-Backbone interact. energy: -0.319 local terms energy: -106.289387 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 12.483 (S_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: 10 Temperature: 0.900000 Total energy: -519.061270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.061270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690887 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.216 local terms energy: -145.825393 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -40.953 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: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -491.422716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.422716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.805343 (E_RNA) where: Base-Base interactions energy: -355.155 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.732 local terms energy: -140.918000 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -447.870592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.870592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.118991 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -130.509 Base-Backbone interact. energy: 0.781 local terms energy: -129.992308 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -415.027075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.027075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.135886 (E_RNA) where: Base-Base interactions energy: -310.045 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.476 local terms energy: -115.614761 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 11.109 (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: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -419.509414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.509414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873286 (E_RNA) where: Base-Base interactions energy: -311.041 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.058 local terms energy: -113.773842 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 5.364 (S_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: 10 Temperature: 1.150000 Total energy: -405.588744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.588744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.670173 (E_RNA) where: Base-Base interactions energy: -285.841 where: short stacking energy: -106.581 Base-Backbone interact. energy: -0.271 local terms energy: -129.558771 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -428.577962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.577962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.161423 (E_RNA) where: Base-Base interactions energy: -313.699 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.325 local terms energy: -121.136796 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -404.295765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.295765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.691031 (E_RNA) where: Base-Base interactions energy: -303.254 where: short stacking energy: -101.647 Base-Backbone interact. energy: -0.017 local terms energy: -108.419387 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 7.395 (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: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -372.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.863818 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -90.668 Base-Backbone interact. energy: 0.027 local terms energy: -111.209750 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 14.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.031504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.584320 (E_RNA) where: Base-Base interactions energy: -296.235 where: short stacking energy: -95.173 Base-Backbone interact. energy: 1.495 local terms energy: -105.844777 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 5.553 (S_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: 11 Temperature: 0.900000 Total energy: -508.730530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.730530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.217614 (E_RNA) where: Base-Base interactions energy: -371.576 where: short stacking energy: -136.849 Base-Backbone interact. energy: -0.327 local terms energy: -140.314122 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. 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: -461.787999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.787999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.690643 (E_RNA) where: Base-Base interactions energy: -336.158 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.495 local terms energy: -136.530449 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -498.618501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.618501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615945 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -131.459 Base-Backbone interact. energy: -0.184 local terms energy: -147.094895 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 6.997 (S_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: 11 Temperature: 1.050000 Total energy: -401.783963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.783963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.510392 (E_RNA) where: Base-Base interactions energy: -297.352 where: short stacking energy: -105.171 Base-Backbone interact. energy: -0.772 local terms energy: -112.386221 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 8.726 (S_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: 11 Temperature: 1.100000 Total energy: -423.308936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.308936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443419 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -94.982 Base-Backbone interact. energy: -0.070 local terms energy: -118.697324 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -23.653 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -438.977652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.572772 (E_RNA) where: Base-Base interactions energy: -329.213 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.150 local terms energy: -121.209790 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 11.595 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -406.965988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.965988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.098989 (E_RNA) where: Base-Base interactions energy: -300.751 where: short stacking energy: -94.315 Base-Backbone interact. energy: 1.463 local terms energy: -110.811100 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -403.440622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.440622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.079173 (E_RNA) where: Base-Base interactions energy: -301.527 where: short stacking energy: -104.156 Base-Backbone interact. energy: -0.375 local terms energy: -109.176953 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 7.639 (S_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: -389.554561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.554561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.810737 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -108.035 Base-Backbone interact. energy: -1.081 local terms energy: -113.101430 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 12.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -397.428368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.428368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.289341 (E_RNA) where: Base-Base interactions energy: -300.806 where: short stacking energy: -97.835 Base-Backbone interact. energy: -0.992 local terms energy: -98.490631 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -513.590499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.590499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507296 (E_RNA) where: Base-Base interactions energy: -366.841 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.051 local terms energy: -149.615333 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 2.917 (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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -477.305040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.305040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.490747 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -127.501 Base-Backbone interact. energy: 0.894 local terms energy: -135.477466 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 5.186 (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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -495.757009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.757009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.534077 (E_RNA) where: Base-Base interactions energy: -356.060 where: short stacking energy: -139.393 Base-Backbone interact. energy: -1.215 local terms energy: -145.259046 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -406.702368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.702368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.176887 (E_RNA) where: Base-Base interactions energy: -299.048 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.695 local terms energy: -117.434447 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -442.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.926006 (E_RNA) where: Base-Base interactions energy: -327.751 where: short stacking energy: -119.684 Base-Backbone interact. energy: 0.867 local terms energy: -129.239846 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 13.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -410.134545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.134545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.976429 (E_RNA) where: Base-Base interactions energy: -312.950 where: short stacking energy: -106.365 Base-Backbone interact. energy: -0.604 local terms energy: -102.820810 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -427.175656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.175656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.503300 (E_RNA) where: Base-Base interactions energy: -311.366 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.023 local terms energy: -122.114460 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 6.328 (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: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -398.776496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.776496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.999400 (E_RNA) where: Base-Base interactions energy: -303.327 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.684 local terms energy: -104.988669 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -421.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.520251 (E_RNA) where: Base-Base interactions energy: -308.010 where: short stacking energy: -105.412 Base-Backbone interact. energy: -0.594 local terms energy: -117.916877 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -380.349641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.349641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774755 (E_RNA) where: Base-Base interactions energy: -291.138 where: short stacking energy: -98.432 Base-Backbone interact. energy: 1.704 local terms energy: -96.341435 where: bonds (distance) C4'-P energy: -10.809 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -509.226191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.226191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.074307 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.148 local terms energy: -142.056909 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 2.848 (S_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: 13 Temperature: 0.950000 Total energy: -506.096019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.096019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422781 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -144.505 Base-Backbone interact. energy: -1.040 local terms energy: -132.880813 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -485.667808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.489647 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -117.565 Base-Backbone interact. energy: -0.315 local terms energy: -138.523728 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -447.100669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.100669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.106380 (E_RNA) where: Base-Base interactions energy: -330.827 where: short stacking energy: -115.959 Base-Backbone interact. energy: 1.984 local terms energy: -127.997033 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -402.956202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.956202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.576180 (E_RNA) where: Base-Base interactions energy: -289.033 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.621 local terms energy: -122.922176 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 9.620 (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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -415.142011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.587223 (E_RNA) where: Base-Base interactions energy: -295.956 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.622 local terms energy: -126.029529 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -413.252911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.252911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.169709 (E_RNA) where: Base-Base interactions energy: -291.806 where: short stacking energy: -91.310 Base-Backbone interact. energy: 1.257 local terms energy: -128.620304 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 5.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -445.318713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.318713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.791292 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.202 local terms energy: -125.985785 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 6.473 (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: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -382.557526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429579 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.418 local terms energy: -107.249016 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 12.872 (S_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: 13 Temperature: 1.350000 Total energy: -371.562958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569554 (E_RNA) where: Base-Base interactions energy: -289.249 where: short stacking energy: -94.880 Base-Backbone interact. energy: -0.615 local terms energy: -95.705050 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 14.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -511.526771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278262 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -125.387 Base-Backbone interact. energy: 1.152 local terms energy: -139.826874 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.591 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: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -496.614049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.614049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.968825 (E_RNA) where: Base-Base interactions energy: -366.468 where: short stacking energy: -139.014 Base-Backbone interact. energy: 0.638 local terms energy: -135.138777 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 4.355 (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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -489.757717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.757717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.820636 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.165 local terms energy: -123.535181 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -455.605679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.605679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.171240 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -122.390 Base-Backbone interact. energy: 1.373 local terms energy: -137.233530 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -399.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.605763 (E_RNA) where: Base-Base interactions energy: -279.429 where: short stacking energy: -98.695 Base-Backbone interact. energy: -1.520 local terms energy: -127.656795 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -424.570214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.570214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.251405 (E_RNA) where: Base-Base interactions energy: -312.591 where: short stacking energy: -105.182 Base-Backbone interact. energy: -0.176 local terms energy: -117.484208 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -467.173337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.173337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.293072 (E_RNA) where: Base-Base interactions energy: -350.335 where: short stacking energy: -127.785 Base-Backbone interact. energy: 1.618 local terms energy: -123.576767 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 5.120 (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: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -381.437138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.437138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.703777 (E_RNA) where: Base-Base interactions energy: -282.897 where: short stacking energy: -100.014 Base-Backbone interact. energy: -0.355 local terms energy: -109.452154 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 11.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -400.169053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.169053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.747780 (E_RNA) where: Base-Base interactions energy: -303.058 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.132 local terms energy: -106.558266 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 9.579 (S_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: 14 Temperature: 1.350000 Total energy: -342.930857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.930857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.901733 (E_RNA) where: Base-Base interactions energy: -270.252 where: short stacking energy: -94.986 Base-Backbone interact. energy: 2.316 local terms energy: -83.966660 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -512.508524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842456 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -129.816 Base-Backbone interact. energy: -0.004 local terms energy: -142.509956 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 3.334 (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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -497.687326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.042072 (E_RNA) where: Base-Base interactions energy: -350.682 where: short stacking energy: -127.932 Base-Backbone interact. energy: -1.111 local terms energy: -150.249401 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 4.355 (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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -498.107753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.107753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.035981 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -131.695 Base-Backbone interact. energy: -0.207 local terms energy: -128.848711 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -37.214 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: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -479.264182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.264182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.150750 (E_RNA) where: Base-Base interactions energy: -342.922 where: short stacking energy: -131.638 Base-Backbone interact. energy: 1.765 local terms energy: -143.994332 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -391.663672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.968772 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -103.668 Base-Backbone interact. energy: -1.154 local terms energy: -127.650863 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 9.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -481.145105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.145105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113912 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -122.602 Base-Backbone interact. energy: 2.412 local terms energy: -135.382039 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 2.969 (S_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: 15 Temperature: 1.200000 Total energy: -412.003350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.003350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.614512 (E_RNA) where: Base-Base interactions energy: -298.163 where: short stacking energy: -108.570 Base-Backbone interact. energy: -0.726 local terms energy: -125.725737 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 12.611 (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: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -437.572837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.572837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.079799 (E_RNA) where: Base-Base interactions energy: -334.097 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.004 local terms energy: -106.977975 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 3.507 (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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -354.679345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.679345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.519191 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -100.893 Base-Backbone interact. energy: -1.465 local terms energy: -97.377632 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 10.840 (S_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: 15 Temperature: 1.350000 Total energy: -381.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269224 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -105.101 Base-Backbone interact. energy: 1.173 local terms energy: -111.841427 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -515.328807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.328807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.266422 (E_RNA) where: Base-Base interactions energy: -374.596 where: short stacking energy: -131.679 Base-Backbone interact. energy: -0.125 local terms energy: -141.544964 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -514.950995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.950995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007954 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -144.965 Base-Backbone interact. energy: -1.092 local terms energy: -144.743013 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -481.030729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.776051 (E_RNA) where: Base-Base interactions energy: -357.580 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.183 local terms energy: -126.013949 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -475.112113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.572157 (E_RNA) where: Base-Base interactions energy: -341.912 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.801 local terms energy: -138.858640 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -480.879677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.197641 (E_RNA) where: Base-Base interactions energy: -348.505 where: short stacking energy: -125.529 Base-Backbone interact. energy: 3.051 local terms energy: -137.743719 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -388.649243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.649243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.923329 (E_RNA) where: Base-Base interactions energy: -285.833 where: short stacking energy: -102.496 Base-Backbone interact. energy: -1.543 local terms energy: -109.503295 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -455.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.413628 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.014 local terms energy: -122.653732 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -393.186677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.186677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.745858 (E_RNA) where: Base-Base interactions energy: -292.521 where: short stacking energy: -101.119 Base-Backbone interact. energy: 0.499 local terms energy: -110.723830 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 9.559 (S_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: 16 Temperature: 1.300000 Total energy: -387.817568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.114856 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -102.844 Base-Backbone interact. energy: 0.106 local terms energy: -95.221550 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -323.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.046507 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.027 local terms energy: -100.420123 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -520.608506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585562 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -136.950 Base-Backbone interact. energy: -0.293 local terms energy: -145.580494 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -492.312353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.312353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.376786 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -129.335 Base-Backbone interact. energy: -0.466 local terms energy: -119.837596 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -500.705910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.758515 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -132.819 Base-Backbone interact. energy: -0.203 local terms energy: -131.550410 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -475.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.241362 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -129.919 Base-Backbone interact. energy: 0.179 local terms energy: -133.916215 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -459.496611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.496611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.355541 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -129.081 Base-Backbone interact. energy: -0.729 local terms energy: -127.015814 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 7.859 (S_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: 17 Temperature: 1.150000 Total energy: -464.838914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.838914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.410908 (E_RNA) where: Base-Base interactions energy: -341.300 where: short stacking energy: -116.767 Base-Backbone interact. energy: 1.052 local terms energy: -129.162463 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 4.572 (S_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: 17 Temperature: 1.200000 Total energy: -433.991642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.991642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120890 (E_RNA) where: Base-Base interactions energy: -319.923 where: short stacking energy: -110.532 Base-Backbone interact. energy: 0.838 local terms energy: -123.113494 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -409.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467724 (E_RNA) where: Base-Base interactions energy: -312.769 where: short stacking energy: -100.778 Base-Backbone interact. energy: -0.674 local terms energy: -105.024690 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 8.904 (S_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: 17 Temperature: 1.300000 Total energy: -402.169059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.747592 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -100.631 Base-Backbone interact. energy: -2.393 local terms energy: -120.803765 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 5.579 (S_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: -328.508112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480786 (E_RNA) where: Base-Base interactions energy: -241.691 where: short stacking energy: -81.085 Base-Backbone interact. energy: -0.042 local terms energy: -101.747581 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 14.973 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -523.016125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.614939 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -136.679 Base-Backbone interact. energy: 1.436 local terms energy: -150.961918 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -500.005654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.005654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.565778 (E_RNA) where: Base-Base interactions energy: -371.908 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.137 local terms energy: -129.010390 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -492.189773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.189773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001117 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -128.276 Base-Backbone interact. energy: 0.174 local terms energy: -136.516020 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -484.982857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767066 (E_RNA) where: Base-Base interactions energy: -349.101 where: short stacking energy: -126.805 Base-Backbone interact. energy: -1.720 local terms energy: -138.945672 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 4.784 (S_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: 18 Temperature: 1.100000 Total energy: -476.962981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.069868 (E_RNA) where: Base-Base interactions energy: -340.434 where: short stacking energy: -118.569 Base-Backbone interact. energy: -0.013 local terms energy: -139.622975 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -444.764292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.764292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.440359 (E_RNA) where: Base-Base interactions energy: -331.649 where: short stacking energy: -123.814 Base-Backbone interact. energy: -0.142 local terms energy: -118.649210 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 5.676 (S_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: 18 Temperature: 1.200000 Total energy: -443.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.767422 (E_RNA) where: Base-Base interactions energy: -312.469 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.782 local terms energy: -136.858826 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -405.860768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.758585 (E_RNA) where: Base-Base interactions energy: -287.955 where: short stacking energy: -90.979 Base-Backbone interact. energy: -0.056 local terms energy: -124.795777 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -368.477862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.477862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563030 (E_RNA) where: Base-Base interactions energy: -284.234 where: short stacking energy: -103.470 Base-Backbone interact. energy: 0.894 local terms energy: -94.222912 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -314.617622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.617622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.907185 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -81.636 Base-Backbone interact. energy: 3.172 local terms energy: -108.512762 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 13.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -528.924871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.184622 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.096 local terms energy: -146.971838 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -499.175286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.175286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.948872 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -136.193 Base-Backbone interact. energy: 3.272 local terms energy: -144.385791 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -485.997851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721101 (E_RNA) where: Base-Base interactions energy: -353.278 where: short stacking energy: -121.207 Base-Backbone interact. energy: -0.115 local terms energy: -135.750361 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -489.707009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.707009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328005 (E_RNA) where: Base-Base interactions energy: -357.998 where: short stacking energy: -125.337 Base-Backbone interact. energy: 0.562 local terms energy: -136.892174 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 4.621 (S_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: 19 Temperature: 1.100000 Total energy: -477.779446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.856656 (E_RNA) where: Base-Base interactions energy: -342.757 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.414 local terms energy: -142.433606 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -455.606381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.606381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.582602 (E_RNA) where: Base-Base interactions energy: -337.801 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.047 local terms energy: -123.734731 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 5.976 (S_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: 19 Temperature: 1.200000 Total energy: -452.866943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.001829 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.512 local terms energy: -132.018648 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -423.181412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.181412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.683089 (E_RNA) where: Base-Base interactions energy: -315.347 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.121 local terms energy: -115.687923 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -396.172602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.818905 (E_RNA) where: Base-Base interactions energy: -301.736 where: short stacking energy: -106.535 Base-Backbone interact. energy: -1.972 local terms energy: -101.111385 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 8.646 (S_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: -357.546745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.546745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516531 (E_RNA) where: Base-Base interactions energy: -259.638 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.142 local terms energy: -105.736678 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 7.970 (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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -531.675930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.675930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.344546 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.517 local terms energy: -149.881382 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -508.165324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.165324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487484 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -126.276 Base-Backbone interact. energy: 0.121 local terms energy: -146.419477 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -486.205932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.205932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.701895 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -133.331 Base-Backbone interact. energy: -0.099 local terms energy: -128.607260 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -473.343403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.343403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.610108 (E_RNA) where: Base-Base interactions energy: -342.193 where: short stacking energy: -121.875 Base-Backbone interact. energy: -0.836 local terms energy: -133.133548 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -457.751032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.751032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.278656 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.003 local terms energy: -126.770921 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 4.528 (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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -467.888565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.903940 (E_RNA) where: Base-Base interactions energy: -343.691 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.385 local terms energy: -130.828120 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 7.015 (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: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -440.283943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.283943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.998771 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.996 local terms energy: -125.717646 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -386.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.522387 (E_RNA) where: Base-Base interactions energy: -292.252 where: short stacking energy: -96.160 Base-Backbone interact. energy: 3.194 local terms energy: -106.464024 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 8.992 (S_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: 20 Temperature: 1.300000 Total energy: -336.095739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.095739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.910623 (E_RNA) where: Base-Base interactions energy: -241.141 where: short stacking energy: -89.010 Base-Backbone interact. energy: -1.140 local terms energy: -117.629378 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 23.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -370.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.329115 (E_RNA) where: Base-Base interactions energy: -267.703 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.483 local terms energy: -110.142834 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -525.446649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.446649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.835637 (E_RNA) where: Base-Base interactions energy: -383.897 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.201 local terms energy: -143.738382 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -503.032717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.919248 (E_RNA) where: Base-Base interactions energy: -370.509 where: short stacking energy: -128.318 Base-Backbone interact. energy: 8.005 local terms energy: -141.414990 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -483.724572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.716210 (E_RNA) where: Base-Base interactions energy: -352.168 where: short stacking energy: -126.320 Base-Backbone interact. energy: -0.095 local terms energy: -135.453423 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 3.992 (S_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: 21 Temperature: 1.050000 Total energy: -454.577213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.577213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.877150 (E_RNA) where: Base-Base interactions energy: -328.406 where: short stacking energy: -118.931 Base-Backbone interact. energy: 0.077 local terms energy: -130.548872 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -30.276 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -476.166111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.166111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971518 (E_RNA) where: Base-Base interactions energy: -354.435 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.395 local terms energy: -124.141290 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.805 (S_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: 21 Temperature: 1.150000 Total energy: -465.380826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.380826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.291681 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.735 local terms energy: -115.208406 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -454.950420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.950420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505145 (E_RNA) where: Base-Base interactions energy: -322.532 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.310 local terms energy: -139.989689 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -337.545183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.545183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.505069 (E_RNA) where: Base-Base interactions energy: -243.899 where: short stacking energy: -82.812 Base-Backbone interact. energy: -1.148 local terms energy: -104.457655 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 11.960 (S_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: 21 Temperature: 1.300000 Total energy: -368.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.119951 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -91.241 Base-Backbone interact. energy: -0.171 local terms energy: -117.721202 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 14.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -351.151140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.151140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.005555 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.923 local terms energy: -108.209957 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -506.532858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.532858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938901 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -134.727 Base-Backbone interact. energy: 3.996 local terms energy: -143.115978 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 1.406 (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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -500.215170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.215170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.537543 (E_RNA) where: Base-Base interactions energy: -362.667 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.695 local terms energy: -140.176219 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -498.386518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.386518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145151 (E_RNA) where: Base-Base interactions energy: -373.671 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.303 local terms energy: -127.171850 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 2.759 (S_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: 22 Temperature: 1.050000 Total energy: -461.596363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.596363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.425783 (E_RNA) where: Base-Base interactions energy: -343.779 where: short stacking energy: -106.795 Base-Backbone interact. energy: -0.087 local terms energy: -121.559704 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -476.481583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.481583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218466 (E_RNA) where: Base-Base interactions energy: -345.856 where: short stacking energy: -127.360 Base-Backbone interact. energy: 2.183 local terms energy: -139.545360 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -475.696899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.696899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.949818 (E_RNA) where: Base-Base interactions energy: -347.182 where: short stacking energy: -131.973 Base-Backbone interact. energy: -0.259 local terms energy: -129.508561 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 1.253 (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: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -404.536434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.536434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.218498 (E_RNA) where: Base-Base interactions energy: -293.420 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.883 local terms energy: -115.915686 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -459.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.854706 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.872 local terms energy: -139.229392 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -406.037423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.037423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.672226 (E_RNA) where: Base-Base interactions energy: -292.932 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.271 local terms energy: -122.470119 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -31.008 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: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -354.849255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.514960 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -93.609 Base-Backbone interact. energy: 3.493 local terms energy: -106.338992 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 10.666 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -507.765162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.765162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.276573 (E_RNA) where: Base-Base interactions energy: -363.675 where: short stacking energy: -133.131 Base-Backbone interact. energy: -0.168 local terms energy: -145.433267 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -499.737839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.737839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.367760 (E_RNA) where: Base-Base interactions energy: -370.700 where: short stacking energy: -128.477 Base-Backbone interact. energy: 0.425 local terms energy: -132.093129 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -36.542 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -487.867196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.867196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.464501 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -130.168 Base-Backbone interact. energy: 1.653 local terms energy: -129.365156 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -489.393855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.393855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.328059 (E_RNA) where: Base-Base interactions energy: -362.047 where: short stacking energy: -129.821 Base-Backbone interact. energy: -0.466 local terms energy: -131.815191 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -454.736985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.736985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.120892 (E_RNA) where: Base-Base interactions energy: -342.194 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.010 local terms energy: -118.916735 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -472.621383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.621383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342761 (E_RNA) where: Base-Base interactions energy: -337.356 where: short stacking energy: -125.684 Base-Backbone interact. energy: -1.637 local terms energy: -139.349711 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 5.721 (S_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: 23 Temperature: 1.200000 Total energy: -392.724201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.024875 (E_RNA) where: Base-Base interactions energy: -285.949 where: short stacking energy: -100.103 Base-Backbone interact. energy: 0.408 local terms energy: -112.483952 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -461.332943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.610454 (E_RNA) where: Base-Base interactions energy: -324.847 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.663 local terms energy: -141.259017 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -391.846676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.635145 (E_RNA) where: Base-Base interactions energy: -287.410 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.286 local terms energy: -113.939083 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -381.970193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.970193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.667580 (E_RNA) where: Base-Base interactions energy: -286.807 where: short stacking energy: -84.624 Base-Backbone interact. energy: 0.831 local terms energy: -102.691422 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 6.697 (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: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -506.534493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.534493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302523 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -127.166 Base-Backbone interact. energy: -0.056 local terms energy: -143.512944 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 1.768 (S_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: 24 Temperature: 0.950000 Total energy: -511.951895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.951895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.178628 (E_RNA) where: Base-Base interactions energy: -373.574 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.151 local terms energy: -140.453497 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -498.818275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.818275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416899 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -138.080 Base-Backbone interact. energy: 0.503 local terms energy: -140.844352 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -482.948278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.948278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.294453 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -120.465 Base-Backbone interact. energy: -0.318 local terms energy: -142.888740 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -480.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.605019 (E_RNA) where: Base-Base interactions energy: -344.205 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.109 local terms energy: -137.291361 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -447.588902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.588902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.928809 (E_RNA) where: Base-Base interactions energy: -324.023 where: short stacking energy: -104.914 Base-Backbone interact. energy: 2.633 local terms energy: -127.538862 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -449.030770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.030770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613938 (E_RNA) where: Base-Base interactions energy: -335.767 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.479 local terms energy: -123.367797 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -373.384031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953627 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -87.972 Base-Backbone interact. energy: -0.200 local terms energy: -120.921897 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 10.570 (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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -371.263873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.263873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.923010 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -94.958 Base-Backbone interact. energy: 0.389 local terms energy: -116.735340 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -30.375 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -352.835218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.835218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151573 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -90.330 Base-Backbone interact. energy: 2.925 local terms energy: -102.755128 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -507.018054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710866 (E_RNA) where: Base-Base interactions energy: -372.338 where: short stacking energy: -133.108 Base-Backbone interact. energy: -0.050 local terms energy: -137.322980 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -37.193 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -504.174615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927641 (E_RNA) where: Base-Base interactions energy: -358.050 where: short stacking energy: -137.220 Base-Backbone interact. energy: -0.622 local terms energy: -150.255718 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 4.753 (S_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: 25 Temperature: 1.000000 Total energy: -497.893010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.893010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075868 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -126.691 Base-Backbone interact. energy: 0.594 local terms energy: -144.271352 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.640989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.640989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.835149 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -128.834 Base-Backbone interact. energy: -1.313 local terms energy: -137.170594 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -34.817 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: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -492.240456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.240456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912342 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.127 local terms energy: -133.464219 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -470.040286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.271674 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -132.643 Base-Backbone interact. energy: -1.544 local terms energy: -130.100060 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 8.231 (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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -435.949281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.949281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.758361 (E_RNA) where: Base-Base interactions energy: -309.460 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.139 local terms energy: -131.159830 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -406.175219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.175219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.847379 (E_RNA) where: Base-Base interactions energy: -301.033 where: short stacking energy: -105.352 Base-Backbone interact. energy: 0.665 local terms energy: -112.479492 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -367.057088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.057088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256123 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -96.721 Base-Backbone interact. energy: -1.295 local terms energy: -106.067678 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 11.199 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -344.206497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.206497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.957327 (E_RNA) where: Base-Base interactions energy: -258.027 where: short stacking energy: -77.647 Base-Backbone interact. energy: 1.362 local terms energy: -100.292431 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 12.751 (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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -522.836603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.588644 (E_RNA) where: Base-Base interactions energy: -381.201 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.826 local terms energy: -145.563835 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -496.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182404 (E_RNA) where: Base-Base interactions energy: -355.142 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.011 local terms energy: -145.029128 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -509.008558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121123 (E_RNA) where: Base-Base interactions energy: -367.480 where: short stacking energy: -128.181 Base-Backbone interact. energy: 1.701 local terms energy: -147.342353 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -490.962268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.126017 (E_RNA) where: Base-Base interactions energy: -348.364 where: short stacking energy: -129.570 Base-Backbone interact. energy: -0.329 local terms energy: -147.432865 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -503.807301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.807301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.213749 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -133.985 Base-Backbone interact. energy: -0.007 local terms energy: -133.325474 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -41.472 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -459.678011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.678011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630033 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -121.880 Base-Backbone interact. energy: -1.457 local terms energy: -132.867859 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -407.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.588514 (E_RNA) where: Base-Base interactions energy: -299.728 where: short stacking energy: -104.458 Base-Backbone interact. energy: -1.538 local terms energy: -114.323133 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 7.960 (S_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: 26 Temperature: 1.250000 Total energy: -408.705557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.705557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.200008 (E_RNA) where: Base-Base interactions energy: -294.948 where: short stacking energy: -97.956 Base-Backbone interact. energy: -0.560 local terms energy: -121.691485 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -365.884120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.195872 (E_RNA) where: Base-Base interactions energy: -263.182 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.106 local terms energy: -117.654617 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -345.375685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.337529 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.433 local terms energy: -102.856743 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 5.962 (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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -538.216977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.878830 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -140.149 Base-Backbone interact. energy: -0.553 local terms energy: -148.525359 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -44.023 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -511.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.561070 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -131.960 Base-Backbone interact. energy: 0.901 local terms energy: -138.187365 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -37.148 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -504.400798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.400798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.834138 (E_RNA) where: Base-Base interactions energy: -365.579 where: short stacking energy: -124.746 Base-Backbone interact. energy: 0.491 local terms energy: -139.746087 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -36.819 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: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -523.835895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.835895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715401 (E_RNA) where: Base-Base interactions energy: -382.386 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.064 local terms energy: -144.264822 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 2.880 (S_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: -494.973425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.973425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.253916 (E_RNA) where: Base-Base interactions energy: -367.422 where: short stacking energy: -132.153 Base-Backbone interact. energy: 1.198 local terms energy: -131.030015 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.292 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: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -464.685200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.685200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.986542 (E_RNA) where: Base-Base interactions energy: -339.427 where: short stacking energy: -126.460 Base-Backbone interact. energy: 1.762 local terms energy: -135.321890 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -408.006576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.006576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150005 (E_RNA) where: Base-Base interactions energy: -306.843 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.065 local terms energy: -110.242628 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -375.670431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744659 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.197 local terms energy: -120.800222 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 6.074 (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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -389.402756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.402756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879396 (E_RNA) where: Base-Base interactions energy: -283.589 where: short stacking energy: -90.199 Base-Backbone interact. energy: -1.197 local terms energy: -110.093203 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -29.401 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: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -359.375770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.375770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.235690 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -95.357 Base-Backbone interact. energy: 0.347 local terms energy: -112.884250 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 6.860 (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: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -536.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830572 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.600 local terms energy: -143.438548 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.078 (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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -498.555202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.555202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.818454 (E_RNA) where: Base-Base interactions energy: -357.394 where: short stacking energy: -131.915 Base-Backbone interact. energy: -0.029 local terms energy: -146.394654 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -534.548351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.548351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835915 (E_RNA) where: Base-Base interactions energy: -393.425 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.010 local terms energy: -141.401369 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -498.568408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.568408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.901115 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.019 local terms energy: -128.067510 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -490.312520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.315954 (E_RNA) where: Base-Base interactions energy: -362.645 where: short stacking energy: -130.281 Base-Backbone interact. energy: 0.534 local terms energy: -134.205056 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -477.355855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.355855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062225 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -119.639 Base-Backbone interact. energy: -1.067 local terms energy: -135.076094 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 1.706 (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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -416.053225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.053225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.867689 (E_RNA) where: Base-Base interactions energy: -297.286 where: short stacking energy: -98.636 Base-Backbone interact. energy: 0.724 local terms energy: -124.305613 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 4.814 (S_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: 28 Temperature: 1.250000 Total energy: -397.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.091558 (E_RNA) where: Base-Base interactions energy: -290.764 where: short stacking energy: -106.533 Base-Backbone interact. energy: 0.128 local terms energy: -115.456310 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 8.719 (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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -372.134713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.134713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886937 (E_RNA) where: Base-Base interactions energy: -286.163 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.019 local terms energy: -95.704784 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 9.752 (S_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: 28 Temperature: 1.350000 Total energy: -355.920087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.920087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264248 (E_RNA) where: Base-Base interactions energy: -260.343 where: short stacking energy: -95.199 Base-Backbone interact. energy: -0.351 local terms energy: -104.569664 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -533.466665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843876 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -142.698 Base-Backbone interact. energy: -0.743 local terms energy: -134.850282 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -537.549970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.418555 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.251 local terms energy: -143.564079 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -504.556095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.159716 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -130.573 Base-Backbone interact. energy: 0.201 local terms energy: -139.143354 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -36.578 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -508.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160680 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -137.447 Base-Backbone interact. energy: -0.672 local terms energy: -141.167426 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.826 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: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -502.069568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.069568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.036543 (E_RNA) where: Base-Base interactions energy: -364.496 where: short stacking energy: -123.061 Base-Backbone interact. energy: -0.157 local terms energy: -138.383435 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.967 (S_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: -485.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544681 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -127.217 Base-Backbone interact. energy: 6.269 local terms energy: -132.566094 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -402.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.172416 (E_RNA) where: Base-Base interactions energy: -303.214 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.686 local terms energy: -106.964196 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -391.492401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.492401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496203 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -92.598 Base-Backbone interact. energy: -0.046 local terms energy: -97.617882 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 4.004 (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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -395.057598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.057598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.828846 (E_RNA) where: Base-Base interactions energy: -286.934 where: short stacking energy: -98.255 Base-Backbone interact. energy: 2.555 local terms energy: -115.450333 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 4.771 (S_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: 29 Temperature: 1.350000 Total energy: -357.071225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.071225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184619 (E_RNA) where: Base-Base interactions energy: -259.661 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.669 local terms energy: -110.854173 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 14.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -547.390206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.390206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627641 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.005 local terms energy: -150.170208 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -43.995 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -530.653909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.653909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.570062 (E_RNA) where: Base-Base interactions energy: -388.459 where: short stacking energy: -149.228 Base-Backbone interact. energy: 1.367 local terms energy: -144.477770 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -42.171 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: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -498.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.352350 (E_RNA) where: Base-Base interactions energy: -360.829 where: short stacking energy: -136.979 Base-Backbone interact. energy: -0.943 local terms energy: -143.634127 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -494.951427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.951427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.875453 (E_RNA) where: Base-Base interactions energy: -353.669 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.032 local terms energy: -142.174476 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -502.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.004287 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -136.893 Base-Backbone interact. energy: 1.935 local terms energy: -135.191891 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -38.387 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -484.540216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.540216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.668746 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.133 local terms energy: -123.742249 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -424.146591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.146591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.337894 (E_RNA) where: Base-Base interactions energy: -302.485 where: short stacking energy: -106.232 Base-Backbone interact. energy: -0.087 local terms energy: -125.765527 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 4.191 (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: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -396.773990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.560304 (E_RNA) where: Base-Base interactions energy: -290.514 where: short stacking energy: -94.729 Base-Backbone interact. energy: 0.721 local terms energy: -118.767368 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 11.786 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -369.982112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.982112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.326130 (E_RNA) where: Base-Base interactions energy: -276.231 where: short stacking energy: -93.796 Base-Backbone interact. energy: 1.594 local terms energy: -110.688491 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 15.344 (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: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -385.156383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.520167 (E_RNA) where: Base-Base interactions energy: -284.523 where: short stacking energy: -101.283 Base-Backbone interact. energy: -0.682 local terms energy: -106.314758 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -28.319 Dist. restrs. and SS energy: 6.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -548.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357935 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.012 local terms energy: -150.132587 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -532.611045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961428 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.989 local terms energy: -147.284896 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 2.350 (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: 31 Temperature: 1.000000 Total energy: -492.310085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.310085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482537 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.485 local terms energy: -144.360206 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -39.413 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -491.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.065115 (E_RNA) where: Base-Base interactions energy: -362.620 where: short stacking energy: -127.664 Base-Backbone interact. energy: 1.326 local terms energy: -130.771678 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -510.486245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.486245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660160 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -131.696 Base-Backbone interact. energy: -0.067 local terms energy: -132.598342 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -39.071 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -447.645395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.645395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526681 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -99.791 Base-Backbone interact. energy: 4.314 local terms energy: -129.578413 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -29.343 Dist. restrs. and SS energy: 4.881 (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: 31 Temperature: 1.200000 Total energy: -466.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.412700 (E_RNA) where: Base-Base interactions energy: -334.785 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.406 local terms energy: -137.221764 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 5.603 (S_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: 31 Temperature: 1.250000 Total energy: -395.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.159301 (E_RNA) where: Base-Base interactions energy: -287.959 where: short stacking energy: -102.298 Base-Backbone interact. energy: 4.650 local terms energy: -120.850255 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 8.252 (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: 31 Temperature: 1.300000 Total energy: -365.718299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.613283 (E_RNA) where: Base-Base interactions energy: -267.285 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.152 local terms energy: -110.176651 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -381.055603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.055603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.206638 (E_RNA) where: Base-Base interactions energy: -273.964 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.497 local terms energy: -116.745411 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -523.424670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.424670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.778301 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -140.224 Base-Backbone interact. energy: 0.088 local terms energy: -152.592327 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 5.354 (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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -564.247052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110694 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.001 local terms energy: -154.196943 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.864 (S_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: 32 Temperature: 1.000000 Total energy: -499.246322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.246322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.565343 (E_RNA) where: Base-Base interactions energy: -358.026 where: short stacking energy: -135.587 Base-Backbone interact. energy: -0.441 local terms energy: -149.591289 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -496.315828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.871936 (E_RNA) where: Base-Base interactions energy: -366.835 where: short stacking energy: -129.954 Base-Backbone interact. energy: 4.124 local terms energy: -134.160732 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -37.265 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: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -507.469735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.469735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842961 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.087 local terms energy: -139.137376 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 2.373 (S_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: 32 Temperature: 1.150000 Total energy: -425.753402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.753402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.480178 (E_RNA) where: Base-Base interactions energy: -322.500 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.598 local terms energy: -110.382292 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 7.727 (S_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: -475.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.498728 (E_RNA) where: Base-Base interactions energy: -348.959 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.099 local terms energy: -128.441163 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -391.234431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.234431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.714785 (E_RNA) where: Base-Base interactions energy: -269.213 where: short stacking energy: -97.242 Base-Backbone interact. energy: 1.962 local terms energy: -133.463617 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -382.706474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.706474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602546 (E_RNA) where: Base-Base interactions energy: -272.509 where: short stacking energy: -106.258 Base-Backbone interact. energy: -0.354 local terms energy: -118.739554 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -361.997577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.997577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.921995 (E_RNA) where: Base-Base interactions energy: -261.160 where: short stacking energy: -88.623 Base-Backbone interact. energy: 0.208 local terms energy: -110.618425 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -528.243768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.243768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224118 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -137.850 Base-Backbone interact. energy: -0.544 local terms energy: -150.791469 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -547.026306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.026306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308765 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.001 local terms energy: -141.999338 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -47.475 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -480.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.570695 (E_RNA) where: Base-Base interactions energy: -348.124 where: short stacking energy: -123.912 Base-Backbone interact. energy: -1.136 local terms energy: -133.311191 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -526.903506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.752006 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -133.455 Base-Backbone interact. energy: 0.265 local terms energy: -146.417712 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -497.068073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.068073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.103460 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.128 local terms energy: -133.790331 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -37.361 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -479.183650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.183650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.880315 (E_RNA) where: Base-Base interactions energy: -346.212 where: short stacking energy: -123.018 Base-Backbone interact. energy: 0.463 local terms energy: -135.130720 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.697 (S_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: 33 Temperature: 1.200000 Total energy: -420.271273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.271273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.133039 (E_RNA) where: Base-Base interactions energy: -319.221 where: short stacking energy: -108.674 Base-Backbone interact. energy: 0.986 local terms energy: -110.897455 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 8.862 (S_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: -381.752722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932932 (E_RNA) where: Base-Base interactions energy: -269.267 where: short stacking energy: -87.550 Base-Backbone interact. energy: 1.266 local terms energy: -122.932152 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 9.180 (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: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -422.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.406815 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -103.531 Base-Backbone interact. energy: -1.032 local terms energy: -120.750929 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -357.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.057901 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -86.075 Base-Backbone interact. energy: 1.671 local terms energy: -119.226101 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -556.817139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177425 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.002 local terms energy: -160.035429 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -519.578894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752372 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -144.767 Base-Backbone interact. energy: -0.356 local terms energy: -133.996622 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 4.173 (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: 34 Temperature: 1.000000 Total energy: -521.203030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.203030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098362 (E_RNA) where: Base-Base interactions energy: -377.333 where: short stacking energy: -137.328 Base-Backbone interact. energy: 0.605 local terms energy: -145.369565 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -484.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182654 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -114.420 Base-Backbone interact. energy: -1.066 local terms energy: -140.288436 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 2.234 (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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -473.284107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.284107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614083 (E_RNA) where: Base-Base interactions energy: -344.837 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.064 local terms energy: -129.712756 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 1.330 (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: 34 Temperature: 1.150000 Total energy: -487.057568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.057568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.780804 (E_RNA) where: Base-Base interactions energy: -359.608 where: short stacking energy: -129.684 Base-Backbone interact. energy: 4.649 local terms energy: -135.821864 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -385.698909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.698909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293662 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -95.721 Base-Backbone interact. energy: -1.131 local terms energy: -104.975343 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 8.595 (S_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: 34 Temperature: 1.250000 Total energy: -393.108512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.108512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.540435 (E_RNA) where: Base-Base interactions energy: -288.983 where: short stacking energy: -102.139 Base-Backbone interact. energy: 0.570 local terms energy: -116.127271 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 11.432 (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: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -370.099963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.099963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293006 (E_RNA) where: Base-Base interactions energy: -267.196 where: short stacking energy: -96.652 Base-Backbone interact. energy: 3.148 local terms energy: -111.245206 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -393.952814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.952814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.886649 (E_RNA) where: Base-Base interactions energy: -293.411 where: short stacking energy: -106.363 Base-Backbone interact. energy: 1.283 local terms energy: -108.759107 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -557.058719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.058719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613470 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -155.647 Base-Backbone interact. energy: -0.004 local terms energy: -153.544310 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -44.808 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -513.181064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.181064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401338 (E_RNA) where: Base-Base interactions energy: -368.199 where: short stacking energy: -136.997 Base-Backbone interact. energy: -2.083 local terms energy: -145.119295 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 2.220 (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: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -525.363783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.977452 (E_RNA) where: Base-Base interactions energy: -381.180 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.716 local terms energy: -144.081119 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -41.863 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: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -470.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906775 (E_RNA) where: Base-Base interactions energy: -350.852 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.309 local terms energy: -121.745523 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -491.563476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.746048 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.097 local terms energy: -149.786435 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 4.183 (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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -468.782294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.782294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.043485 (E_RNA) where: Base-Base interactions energy: -343.142 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.780 local terms energy: -126.121559 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -35.358 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -367.457107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.676024 (E_RNA) where: Base-Base interactions energy: -276.757 where: short stacking energy: -83.249 Base-Backbone interact. energy: 0.851 local terms energy: -100.770235 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -391.023434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.597208 (E_RNA) where: Base-Base interactions energy: -287.299 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.037 local terms energy: -112.261169 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 8.574 (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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -365.098911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.098911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.710599 (E_RNA) where: Base-Base interactions energy: -270.827 where: short stacking energy: -92.826 Base-Backbone interact. energy: 1.491 local terms energy: -103.375196 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -421.176474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.176474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.509368 (E_RNA) where: Base-Base interactions energy: -301.657 where: short stacking energy: -107.436 Base-Backbone interact. energy: -1.153 local terms energy: -123.698947 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -561.778935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.778935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.121081 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.903283 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -524.698588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.698588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.106254 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -134.952 Base-Backbone interact. energy: -1.156 local terms energy: -148.878961 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.810 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: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -507.239589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.239589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.007325 (E_RNA) where: Base-Base interactions energy: -366.928 where: short stacking energy: -128.014 Base-Backbone interact. energy: 0.261 local terms energy: -143.340784 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -486.578423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.578423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152840 (E_RNA) where: Base-Base interactions energy: -358.692 where: short stacking energy: -122.222 Base-Backbone interact. energy: -0.356 local terms energy: -129.104286 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -492.143713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.143713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.410937 (E_RNA) where: Base-Base interactions energy: -359.222 where: short stacking energy: -126.400 Base-Backbone interact. energy: -0.169 local terms energy: -136.020249 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -464.987442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.987442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.376249 (E_RNA) where: Base-Base interactions energy: -331.088 where: short stacking energy: -125.406 Base-Backbone interact. energy: 0.067 local terms energy: -138.355534 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.389 (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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -394.053087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.053087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.422181 (E_RNA) where: Base-Base interactions energy: -274.238 where: short stacking energy: -100.199 Base-Backbone interact. energy: 0.364 local terms energy: -127.547861 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -386.864744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.864744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.771074 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -100.921 Base-Backbone interact. energy: -1.258 local terms energy: -116.559064 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -406.478055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.478055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.950404 (E_RNA) where: Base-Base interactions energy: -304.696 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.760 local terms energy: -112.494154 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 11.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -371.496118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.496118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195993 (E_RNA) where: Base-Base interactions energy: -269.665 where: short stacking energy: -99.745 Base-Backbone interact. energy: -1.335 local terms energy: -117.196279 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 16.700 (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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -555.679590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056458 (E_RNA) where: Base-Base interactions energy: -401.387 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.157 local terms energy: -154.512216 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -532.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.661837 (E_RNA) where: Base-Base interactions energy: -383.418 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.254 local terms energy: -150.497771 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -509.941886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631707 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -133.788 Base-Backbone interact. energy: -1.136 local terms energy: -147.057248 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -42.824 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: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -492.435990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.435990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990466 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.499 local terms energy: -144.383786 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 6.554 (S_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: 37 Temperature: 1.100000 Total energy: -468.009927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.009927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.901194 (E_RNA) where: Base-Base interactions energy: -338.926 where: short stacking energy: -120.653 Base-Backbone interact. energy: 2.762 local terms energy: -135.251230 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -479.164845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.164845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.534700 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -122.636 Base-Backbone interact. energy: -0.755 local terms energy: -139.190191 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -399.415900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.415900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.187038 (E_RNA) where: Base-Base interactions energy: -291.062 where: short stacking energy: -98.900 Base-Backbone interact. energy: 1.370 local terms energy: -114.494752 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 4.771 (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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -429.666448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.666448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.614816 (E_RNA) where: Base-Base interactions energy: -303.903 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.086 local terms energy: -128.639714 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -357.991275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.991275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.323342 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -78.920 Base-Backbone interact. energy: -0.950 local terms energy: -97.780567 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 11.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -367.860822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.802561 (E_RNA) where: Base-Base interactions energy: -281.987 where: short stacking energy: -97.518 Base-Backbone interact. energy: 8.674 local terms energy: -99.489776 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 4.942 (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: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -539.280183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.280183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.807540 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -148.761 Base-Backbone interact. energy: -0.535 local terms energy: -151.205005 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -43.962 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -553.191395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490665 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.122 local terms energy: -156.555940 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -496.399612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.399612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.847041 (E_RNA) where: Base-Base interactions energy: -358.658 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.002 local terms energy: -141.186714 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -507.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669912 (E_RNA) where: Base-Base interactions energy: -369.484 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.558 local terms energy: -142.628127 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -469.076088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.076088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.156919 (E_RNA) where: Base-Base interactions energy: -349.818 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.939 local terms energy: -125.101060 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -478.470401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.470401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.338641 (E_RNA) where: Base-Base interactions energy: -344.774 where: short stacking energy: -123.766 Base-Backbone interact. energy: 0.262 local terms energy: -136.826261 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 2.868 (S_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: 38 Temperature: 1.200000 Total energy: -446.626855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.626855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.348792 (E_RNA) where: Base-Base interactions energy: -336.294 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.001 local terms energy: -116.053100 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 5.722 (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: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -386.292159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.421372 (E_RNA) where: Base-Base interactions energy: -283.096 where: short stacking energy: -93.994 Base-Backbone interact. energy: 0.480 local terms energy: -114.805778 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -362.122420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.122420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.536212 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -93.219 Base-Backbone interact. energy: -0.501 local terms energy: -108.917934 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 13.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -360.835499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033689 (E_RNA) where: Base-Base interactions energy: -261.517 where: short stacking energy: -83.630 Base-Backbone interact. energy: -0.483 local terms energy: -110.033503 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 11.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -541.507959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634976 (E_RNA) where: Base-Base interactions energy: -389.234 where: short stacking energy: -141.470 Base-Backbone interact. energy: 0.770 local terms energy: -153.170999 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -40.901 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -513.198482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.198482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.661063 (E_RNA) where: Base-Base interactions energy: -377.104 where: short stacking energy: -126.624 Base-Backbone interact. energy: -0.277 local terms energy: -138.280462 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -536.992469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.992469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107042 (E_RNA) where: Base-Base interactions energy: -394.755 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.041 local terms energy: -142.310894 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -483.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.447024 (E_RNA) where: Base-Base interactions energy: -348.471 where: short stacking energy: -130.764 Base-Backbone interact. energy: -0.691 local terms energy: -142.663786 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -508.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.072748 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.839 local terms energy: -130.159460 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 2.370 (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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -453.255830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.255830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.227698 (E_RNA) where: Base-Base interactions energy: -328.259 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.340 local terms energy: -127.628663 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 2.972 (S_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: 39 Temperature: 1.200000 Total energy: -470.900808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.900808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.895035 (E_RNA) where: Base-Base interactions energy: -345.746 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.798 local terms energy: -125.351320 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.994 (S_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: 39 Temperature: 1.250000 Total energy: -367.472100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.472100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621023 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -86.241 Base-Backbone interact. energy: 1.084 local terms energy: -113.547415 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -367.521563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.521563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906763 (E_RNA) where: Base-Base interactions energy: -267.042 where: short stacking energy: -81.093 Base-Backbone interact. energy: -2.257 local terms energy: -107.607918 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 9.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -368.518919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.518919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502132 (E_RNA) where: Base-Base interactions energy: -277.152 where: short stacking energy: -87.082 Base-Backbone interact. energy: 4.042 local terms energy: -104.392032 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -20.719 Dist. restrs. and SS energy: 8.983 (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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -522.698044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.698044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431125 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.010 local terms energy: -146.444295 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 3.733 (S_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: 40 Temperature: 0.950000 Total energy: -534.938565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.529988 (E_RNA) where: Base-Base interactions energy: -381.222 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.941 local terms energy: -153.367400 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -42.592 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -534.070572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.354095 (E_RNA) where: Base-Base interactions energy: -397.244 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.005 local terms energy: -137.105819 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -486.266577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.266577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.866012 (E_RNA) where: Base-Base interactions energy: -358.232 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.540 local terms energy: -133.094048 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -455.505586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.505586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.658473 (E_RNA) where: Base-Base interactions energy: -324.858 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.094 local terms energy: -132.784719 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -512.354752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961233 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -142.309 Base-Backbone interact. energy: -1.116 local terms energy: -133.874112 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.896517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587377 (E_RNA) where: Base-Base interactions energy: -349.447 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.805 local terms energy: -141.335680 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -36.270 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: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -351.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505333 (E_RNA) where: Base-Base interactions energy: -246.737 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.302 local terms energy: -115.680187 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 11.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -389.498016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.498016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.961078 (E_RNA) where: Base-Base interactions energy: -290.037 where: short stacking energy: -89.216 Base-Backbone interact. energy: 3.607 local terms energy: -106.530540 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -356.290428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.290428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.690252 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -98.954 Base-Backbone interact. energy: 0.509 local terms energy: -107.185232 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 15.400 (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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -530.539664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265531 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -133.771 Base-Backbone interact. energy: 0.013 local terms energy: -151.079241 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -550.046216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.046216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235932 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.018 local terms energy: -146.738562 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -527.251812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.351085 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -140.074 Base-Backbone interact. energy: -1.179 local terms energy: -151.494429 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.099 (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: 41 Temperature: 1.050000 Total energy: -488.033402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.033402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.960553 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -121.557 Base-Backbone interact. energy: 2.125 local terms energy: -131.710468 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -468.005833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.005833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.859187 (E_RNA) where: Base-Base interactions energy: -343.112 where: short stacking energy: -128.361 Base-Backbone interact. energy: -0.293 local terms energy: -130.497955 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -523.343302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200346 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.213 local terms energy: -145.105826 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.857 (S_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: 41 Temperature: 1.200000 Total energy: -481.099595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.587925 (E_RNA) where: Base-Base interactions energy: -351.449 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.349 local terms energy: -130.789656 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.488 (S_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: 41 Temperature: 1.250000 Total energy: -406.690280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.690280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.069809 (E_RNA) where: Base-Base interactions energy: -291.263 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.331 local terms energy: -118.475325 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -361.510132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.510132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.138922 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.494 local terms energy: -98.076613 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 8.629 (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: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -357.568385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.568385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.971001 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -88.396 Base-Backbone interact. energy: 1.056 local terms energy: -93.005337 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -555.039001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461864 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.002 local terms energy: -153.354462 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -523.393575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.393575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.140429 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -128.541 Base-Backbone interact. energy: 0.602 local terms energy: -159.180053 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 2.747 (S_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: 42 Temperature: 1.000000 Total energy: -521.656656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.656656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.101867 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -141.671 Base-Backbone interact. energy: -0.259 local terms energy: -135.535407 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -39.559 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -481.176189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.176189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.680211 (E_RNA) where: Base-Base interactions energy: -344.829 where: short stacking energy: -125.850 Base-Backbone interact. energy: 0.100 local terms energy: -141.951207 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -535.134324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.377025 (E_RNA) where: Base-Base interactions energy: -388.005 where: short stacking energy: -141.886 Base-Backbone interact. energy: -0.232 local terms energy: -147.139897 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -474.676084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.676084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069285 (E_RNA) where: Base-Base interactions energy: -349.572 where: short stacking energy: -131.960 Base-Backbone interact. energy: -0.136 local terms energy: -129.812721 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -484.322243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.322243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815626 (E_RNA) where: Base-Base interactions energy: -360.972 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.169 local terms energy: -124.675155 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 1.493 (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: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -392.743407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.743407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.555288 (E_RNA) where: Base-Base interactions energy: -292.692 where: short stacking energy: -95.213 Base-Backbone interact. energy: 0.760 local terms energy: -108.622434 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -376.366882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.366882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103187 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -88.973 Base-Backbone interact. energy: 5.706 local terms energy: -121.095780 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 6.736 (S_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: 42 Temperature: 1.350000 Total energy: -355.279406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.279406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173735 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -93.241 Base-Backbone interact. energy: -1.637 local terms energy: -112.878642 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -558.741198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.741198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.134764 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.003 local terms energy: -147.947214 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -45.888 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -527.365114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.365114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.097743 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -140.281 Base-Backbone interact. energy: 2.455 local terms energy: -155.394685 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.003 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: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -510.772689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985656 (E_RNA) where: Base-Base interactions energy: -369.709 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.011 local terms energy: -144.265357 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 3.213 (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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -542.019777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271155 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.429 local terms energy: -151.578054 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -483.501408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.505601 (E_RNA) where: Base-Base interactions energy: -360.300 where: short stacking energy: -128.967 Base-Backbone interact. energy: 0.305 local terms energy: -132.390323 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -469.286624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.871192 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -131.643 Base-Backbone interact. energy: -0.275 local terms energy: -128.903250 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 7.585 (S_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: 43 Temperature: 1.200000 Total energy: -485.963501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.963501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.835749 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.217 local terms energy: -123.434344 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -36.978 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -359.951636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.951636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042354 (E_RNA) where: Base-Base interactions energy: -261.155 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.880 local terms energy: -109.007609 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -378.185427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.185427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.708733 (E_RNA) where: Base-Base interactions energy: -290.262 where: short stacking energy: -103.079 Base-Backbone interact. energy: 3.904 local terms energy: -100.350073 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 8.523 (S_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: 43 Temperature: 1.350000 Total energy: -323.683565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.683565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030583 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -80.933 Base-Backbone interact. energy: 1.397 local terms energy: -101.132949 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 11.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -559.024700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.024700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356398 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.003 local terms energy: -153.733349 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -526.043571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.043571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657338 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -136.958 Base-Backbone interact. energy: -1.036 local terms energy: -151.557680 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -38.189 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -536.918881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.918881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.671069 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.481 local terms energy: -147.924572 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -42.619 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: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -496.330999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.330999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385544 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.850 local terms energy: -130.675150 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 3.055 (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: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -473.910946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.910946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.337644 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -124.454 Base-Backbone interact. energy: 3.106 local terms energy: -131.558791 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 10.427 (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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -464.961926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.961926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.576451 (E_RNA) where: Base-Base interactions energy: -335.736 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.098 local terms energy: -131.742702 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 2.615 (S_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: 44 Temperature: 1.200000 Total energy: -506.748523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.748523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.150914 (E_RNA) where: Base-Base interactions energy: -360.008 where: short stacking energy: -131.767 Base-Backbone interact. energy: 0.481 local terms energy: -148.623471 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.402 (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: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -342.631901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.631901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.851643 (E_RNA) where: Base-Base interactions energy: -244.879 where: short stacking energy: -75.314 Base-Backbone interact. energy: 0.759 local terms energy: -106.731748 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -382.616771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.616771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272410 (E_RNA) where: Base-Base interactions energy: -281.314 where: short stacking energy: -92.307 Base-Backbone interact. energy: 1.130 local terms energy: -107.088181 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 4.656 (S_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: 44 Temperature: 1.350000 Total energy: -317.786893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.786893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756382 (E_RNA) where: Base-Base interactions energy: -247.063 where: short stacking energy: -93.482 Base-Backbone interact. energy: 0.804 local terms energy: -85.497059 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 13.969 (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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -556.286874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.286874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626097 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.010 local terms energy: -152.384454 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -546.212610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.212610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606876 (E_RNA) where: Base-Base interactions energy: -395.376 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.359 local terms energy: -150.871711 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -45.960 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -526.523460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536008 (E_RNA) where: Base-Base interactions energy: -378.096 where: short stacking energy: -138.762 Base-Backbone interact. energy: -0.047 local terms energy: -149.393207 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -489.567747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.460428 (E_RNA) where: Base-Base interactions energy: -355.164 where: short stacking energy: -124.554 Base-Backbone interact. energy: 1.121 local terms energy: -137.417551 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -484.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429092 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -128.855 Base-Backbone interact. energy: 0.340 local terms energy: -132.126778 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 5.350 (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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -521.728073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.160788 (E_RNA) where: Base-Base interactions energy: -382.130 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.097 local terms energy: -139.933703 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -461.081989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.081989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.130682 (E_RNA) where: Base-Base interactions energy: -331.571 where: short stacking energy: -117.628 Base-Backbone interact. energy: 0.959 local terms energy: -135.518610 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -383.324665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.665741 (E_RNA) where: Base-Base interactions energy: -277.221 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.983 local terms energy: -114.462290 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -310.470949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.470949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.754758 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -77.360 Base-Backbone interact. energy: 1.162 local terms energy: -90.424841 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -339.097509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.097509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938274 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -93.339 Base-Backbone interact. energy: 5.710 local terms energy: -98.438859 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 18.841 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -553.616557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.757497 (E_RNA) where: Base-Base interactions energy: -397.361 where: short stacking energy: -146.256 Base-Backbone interact. energy: -0.272 local terms energy: -156.125106 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -43.094 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -550.595313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173272 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.622 local terms energy: -152.470452 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -488.344920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.344920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084606 (E_RNA) where: Base-Base interactions energy: -357.706 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.255 local terms energy: -132.123884 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.740 (S_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: 46 Temperature: 1.050000 Total energy: -511.454925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.880933 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -132.758 Base-Backbone interact. energy: 2.762 local terms energy: -141.864113 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.426 (S_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: 46 Temperature: 1.100000 Total energy: -481.670316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.670316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.380606 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -127.149 Base-Backbone interact. energy: 0.389 local terms energy: -140.492308 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -493.185885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.258183 (E_RNA) where: Base-Base interactions energy: -367.465 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.211 local terms energy: -128.581294 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -465.121785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.121785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.431980 (E_RNA) where: Base-Base interactions energy: -332.532 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.070 local terms energy: -137.830438 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.633 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: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -384.919276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.919276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.546560 (E_RNA) where: Base-Base interactions energy: -273.009 where: short stacking energy: -84.033 Base-Backbone interact. energy: 2.448 local terms energy: -120.984926 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 6.627 (S_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: 46 Temperature: 1.300000 Total energy: -348.908523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.908523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.960801 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -83.686 Base-Backbone interact. energy: 1.749 local terms energy: -108.974188 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 8.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -332.080071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.080071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.565191 (E_RNA) where: Base-Base interactions energy: -246.180 where: short stacking energy: -71.465 Base-Backbone interact. energy: 8.378 local terms energy: -107.762614 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 13.485 (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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -558.992544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.992544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.155441 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.411 local terms energy: -155.668967 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -44.650 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: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -499.365075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.365075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.064938 (E_RNA) where: Base-Base interactions energy: -379.468 where: short stacking energy: -127.200 Base-Backbone interact. energy: 0.261 local terms energy: -120.858419 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.934 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: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -541.310997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.310997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.856293 (E_RNA) where: Base-Base interactions energy: -397.928 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.009 local terms energy: -143.919498 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.500 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: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -502.642120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.642120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032086 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -132.265 Base-Backbone interact. energy: 1.003 local terms energy: -134.274164 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -451.209200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.209200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.123264 (E_RNA) where: Base-Base interactions energy: -323.838 where: short stacking energy: -105.820 Base-Backbone interact. energy: -0.370 local terms energy: -130.914848 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -495.941626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.941626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.529360 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -132.817 Base-Backbone interact. energy: -0.459 local terms energy: -135.699223 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -446.807422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.807422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.803500 (E_RNA) where: Base-Base interactions energy: -319.172 where: short stacking energy: -125.314 Base-Backbone interact. energy: 0.240 local terms energy: -133.872131 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 5.996 (S_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: 47 Temperature: 1.250000 Total energy: -330.709391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.709391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826891 (E_RNA) where: Base-Base interactions energy: -237.307 where: short stacking energy: -92.047 Base-Backbone interact. energy: 0.202 local terms energy: -108.721826 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 15.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -400.960923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.960923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.765880 (E_RNA) where: Base-Base interactions energy: -311.027 where: short stacking energy: -97.521 Base-Backbone interact. energy: 0.492 local terms energy: -95.230994 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 4.805 (S_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: 47 Temperature: 1.350000 Total energy: -290.826630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.826630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.932393 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -70.119 Base-Backbone interact. energy: -0.168 local terms energy: -89.328095 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 15.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -556.578109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898145 (E_RNA) where: Base-Base interactions energy: -394.493 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.386 local terms energy: -162.018408 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -505.097493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.408878 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.222 local terms energy: -150.901033 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 2.311 (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: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -551.877277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131524 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.239 local terms energy: -148.631331 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.078 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: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -504.609024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.609024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500274 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -136.727 Base-Backbone interact. energy: -0.668 local terms energy: -135.529396 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.891 (S_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: 48 Temperature: 1.100000 Total energy: -501.924538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.924538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.927188 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -137.522 Base-Backbone interact. energy: -0.870 local terms energy: -138.690263 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -450.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.783156 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -118.610 Base-Backbone interact. energy: 0.141 local terms energy: -122.569406 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -459.677250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.677250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.826095 (E_RNA) where: Base-Base interactions energy: -330.697 where: short stacking energy: -112.343 Base-Backbone interact. energy: -0.518 local terms energy: -132.611463 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -373.961645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.152198 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -88.406 Base-Backbone interact. energy: -0.382 local terms energy: -123.069658 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 19.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -394.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.451206 (E_RNA) where: Base-Base interactions energy: -293.180 where: short stacking energy: -100.117 Base-Backbone interact. energy: 1.416 local terms energy: -105.687708 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -279.657745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.657745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.536974 (E_RNA) where: Base-Base interactions energy: -206.170 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.367 local terms energy: -91.000432 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -558.842916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.011709 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.488 local terms energy: -156.324879 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -563.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268179 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.001 local terms energy: -170.994373 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -47.956 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: 49 Temperature: 1.000000 Total energy: -513.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755299 (E_RNA) where: Base-Base interactions energy: -377.206 where: short stacking energy: -136.018 Base-Backbone interact. energy: -0.066 local terms energy: -140.483049 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -511.163205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.163205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343173 (E_RNA) where: Base-Base interactions energy: -370.346 where: short stacking energy: -136.109 Base-Backbone interact. energy: -0.679 local terms energy: -147.318500 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -37.040 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -501.489058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.489058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.969641 (E_RNA) where: Base-Base interactions energy: -359.363 where: short stacking energy: -127.234 Base-Backbone interact. energy: 0.231 local terms energy: -143.837280 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 1.481 (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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -455.540150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.540150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.123947 (E_RNA) where: Base-Base interactions energy: -341.611 where: short stacking energy: -123.131 Base-Backbone interact. energy: 1.375 local terms energy: -126.887334 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 11.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -445.611912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.611912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.396969 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -111.315 Base-Backbone interact. energy: 0.406 local terms energy: -120.576338 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 2.785 (S_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: 49 Temperature: 1.250000 Total energy: -361.188777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.188777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.924357 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -73.064 Base-Backbone interact. energy: 2.869 local terms energy: -113.607841 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 9.736 (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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -359.027733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.152188 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -92.046 Base-Backbone interact. energy: -2.564 local terms energy: -101.153392 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -269.855055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.855055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.230634 (E_RNA) where: Base-Base interactions energy: -177.324 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.691 local terms energy: -111.215734 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 19.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -566.748560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085595 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.023 local terms energy: -161.323791 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -48.800 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -551.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.581639 (E_RNA) where: Base-Base interactions energy: -394.399 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.095 local terms energy: -157.327617 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -515.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.551160 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.170 local terms energy: -143.614027 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -521.589471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.589471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030828 (E_RNA) where: Base-Base interactions energy: -391.157 where: short stacking energy: -146.976 Base-Backbone interact. energy: 0.722 local terms energy: -132.595448 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -505.317453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.317453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.303958 (E_RNA) where: Base-Base interactions energy: -369.730 where: short stacking energy: -128.857 Base-Backbone interact. energy: -0.287 local terms energy: -136.286899 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 0.987 (S_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: 50 Temperature: 1.150000 Total energy: -451.332313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.332313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.336174 (E_RNA) where: Base-Base interactions energy: -338.099 where: short stacking energy: -118.497 Base-Backbone interact. energy: 5.660 local terms energy: -125.897442 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -450.272917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.272917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.903859 (E_RNA) where: Base-Base interactions energy: -325.145 where: short stacking energy: -118.669 Base-Backbone interact. energy: 3.732 local terms energy: -136.491031 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 7.631 (S_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: 50 Temperature: 1.250000 Total energy: -377.197398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266256 (E_RNA) where: Base-Base interactions energy: -273.808 where: short stacking energy: -92.251 Base-Backbone interact. energy: -0.157 local terms energy: -108.301077 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -353.092089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.092089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.227235 (E_RNA) where: Base-Base interactions energy: -264.002 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.014 local terms energy: -95.210544 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -343.589625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.589625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808750 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.575 local terms energy: -107.753456 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -565.701875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.701875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.035986 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.007 local terms energy: -158.918504 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -552.503118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174939 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -145.799 Base-Backbone interact. energy: -0.341 local terms energy: -154.778517 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -540.108102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.771602 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -137.280 Base-Backbone interact. energy: 0.188 local terms energy: -156.630063 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -40.942 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: 51 Temperature: 1.050000 Total energy: -509.031517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.035485 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -138.888 Base-Backbone interact. energy: 0.563 local terms energy: -145.143452 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -499.768543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.768543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.349592 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -135.664 Base-Backbone interact. energy: 2.144 local terms energy: -138.000602 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.604 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: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -466.597541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.597541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.486783 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -126.263 Base-Backbone interact. energy: 0.717 local terms energy: -128.174406 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -449.075212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.075212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.618334 (E_RNA) where: Base-Base interactions energy: -339.685 where: short stacking energy: -113.597 Base-Backbone interact. energy: -0.106 local terms energy: -115.826960 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 6.543 (S_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: 51 Temperature: 1.250000 Total energy: -380.604238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.604238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.084420 (E_RNA) where: Base-Base interactions energy: -279.915 where: short stacking energy: -97.560 Base-Backbone interact. energy: -0.445 local terms energy: -110.724398 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 10.480 (S_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: 51 Temperature: 1.300000 Total energy: -331.752006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.281720 (E_RNA) where: Base-Base interactions energy: -236.574 where: short stacking energy: -85.096 Base-Backbone interact. energy: -0.285 local terms energy: -108.422407 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 13.530 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -325.900767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.900767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254241 (E_RNA) where: Base-Base interactions energy: -245.147 where: short stacking energy: -97.289 Base-Backbone interact. energy: 5.432 local terms energy: -100.539003 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 14.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -555.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584596 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.444 local terms energy: -157.140803 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -562.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.937092 (E_RNA) where: Base-Base interactions energy: -402.160 where: short stacking energy: -149.158 Base-Backbone interact. energy: -0.000 local terms energy: -160.776982 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -528.014770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.014770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.399867 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -142.160 Base-Backbone interact. energy: 5.006 local terms energy: -156.235356 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -520.006843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.419602 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.463 local terms energy: -138.026064 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -39.185 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: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -493.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008620 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -127.954 Base-Backbone interact. energy: -0.272 local terms energy: -141.626290 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. 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: -454.417102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.417102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.576713 (E_RNA) where: Base-Base interactions energy: -328.356 where: short stacking energy: -120.720 Base-Backbone interact. energy: 2.070 local terms energy: -132.291275 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -434.924123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.924123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158268 (E_RNA) where: Base-Base interactions energy: -310.664 where: short stacking energy: -103.547 Base-Backbone interact. energy: 1.990 local terms energy: -132.484222 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -380.157671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.157671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733701 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -91.125 Base-Backbone interact. energy: -0.981 local terms energy: -124.307738 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -23.519 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: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -324.354646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.117529 (E_RNA) where: Base-Base interactions energy: -238.160 where: short stacking energy: -76.152 Base-Backbone interact. energy: -0.395 local terms energy: -93.563224 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -295.962062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.962062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.637400 (E_RNA) where: Base-Base interactions energy: -218.408 where: short stacking energy: -87.214 Base-Backbone interact. energy: -1.070 local terms energy: -94.158522 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 17.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -552.246553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.246553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783071 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.630 local terms energy: -155.422556 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -554.360556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747778 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.002 local terms energy: -153.409319 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -45.614 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -509.547503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.547503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.317802 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -138.898 Base-Backbone interact. energy: 0.967 local terms energy: -146.587332 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -503.927089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588614 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -122.402 Base-Backbone interact. energy: 2.390 local terms energy: -146.057250 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.662 (S_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: 53 Temperature: 1.100000 Total energy: -507.331544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.331544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799287 (E_RNA) where: Base-Base interactions energy: -376.774 where: short stacking energy: -135.886 Base-Backbone interact. energy: -0.389 local terms energy: -130.756172 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -447.380759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.380759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.436988 (E_RNA) where: Base-Base interactions energy: -326.704 where: short stacking energy: -107.636 Base-Backbone interact. energy: 1.172 local terms energy: -124.905700 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -29.730 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -462.770618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.770618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450586 (E_RNA) where: Base-Base interactions energy: -349.588 where: short stacking energy: -118.906 Base-Backbone interact. energy: 0.258 local terms energy: -125.121384 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 11.680 (S_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: 53 Temperature: 1.250000 Total energy: -366.929520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.612711 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -87.605 Base-Backbone interact. energy: -0.620 local terms energy: -115.097329 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 6.683 (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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -317.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990448 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -79.176 Base-Backbone interact. energy: -0.138 local terms energy: -81.442511 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -310.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.177420 (E_RNA) where: Base-Base interactions energy: -240.357 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.503 local terms energy: -85.316982 where: bonds (distance) C4'-P energy: -5.567 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 15.681 (S_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: 54 Temperature: 0.900000 Total energy: -569.632935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.824203 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.002 local terms energy: -154.637723 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -47.815 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -551.725103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.725103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752722 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.320 local terms energy: -153.325639 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -516.121479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.121479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.269841 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -133.499 Base-Backbone interact. energy: -0.697 local terms energy: -147.990972 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 1.148 (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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -511.631307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.631307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.510208 (E_RNA) where: Base-Base interactions energy: -377.660 where: short stacking energy: -141.145 Base-Backbone interact. energy: 0.165 local terms energy: -136.014512 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 1.879 (S_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: 54 Temperature: 1.100000 Total energy: -502.120862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.120862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378513 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -138.157 Base-Backbone interact. energy: 0.299 local terms energy: -129.037883 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 3.258 (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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -447.977754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.977754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.493211 (E_RNA) where: Base-Base interactions energy: -332.142 where: short stacking energy: -103.762 Base-Backbone interact. energy: 0.183 local terms energy: -120.534666 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -444.638089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.638089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.287502 (E_RNA) where: Base-Base interactions energy: -345.316 where: short stacking energy: -118.268 Base-Backbone interact. energy: 2.061 local terms energy: -112.032831 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 10.649 (S_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: 54 Temperature: 1.250000 Total energy: -383.462313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.462313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.337375 (E_RNA) where: Base-Base interactions energy: -281.121 where: short stacking energy: -96.745 Base-Backbone interact. energy: -0.754 local terms energy: -108.687732 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -333.497760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.328486 (E_RNA) where: Base-Base interactions energy: -259.105 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.429 local terms energy: -87.794027 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -10.241 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 13.831 (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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -331.827090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.827090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.961914 (E_RNA) where: Base-Base interactions energy: -239.190 where: short stacking energy: -79.167 Base-Backbone interact. energy: -0.055 local terms energy: -99.716893 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -573.034281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.844430 (E_RNA) where: Base-Base interactions energy: -409.064 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.124 local terms energy: -164.656765 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -543.292279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697524 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -150.631 Base-Backbone interact. energy: -1.081 local terms energy: -152.799709 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -42.981 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -512.876042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987428 (E_RNA) where: Base-Base interactions energy: -361.416 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.174 local terms energy: -153.397224 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -513.335375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.335375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375172 (E_RNA) where: Base-Base interactions energy: -367.301 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.879 local terms energy: -148.194382 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -505.119683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.119683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766013 (E_RNA) where: Base-Base interactions energy: -372.384 where: short stacking energy: -138.375 Base-Backbone interact. energy: 4.117 local terms energy: -137.499439 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -438.402426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.402426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.318731 (E_RNA) where: Base-Base interactions energy: -322.366 where: short stacking energy: -115.741 Base-Backbone interact. energy: -0.656 local terms energy: -126.297299 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -32.520 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -439.934359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.934359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197937 (E_RNA) where: Base-Base interactions energy: -319.377 where: short stacking energy: -94.740 Base-Backbone interact. energy: 2.369 local terms energy: -130.078641 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -344.010700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.010700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.491313 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -84.057 Base-Backbone interact. energy: -0.316 local terms energy: -110.358093 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 9.481 (S_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: 55 Temperature: 1.300000 Total energy: -361.215363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.173885 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -89.735 Base-Backbone interact. energy: 4.396 local terms energy: -106.144997 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -332.848380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.848380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.614005 (E_RNA) where: Base-Base interactions energy: -251.236 where: short stacking energy: -77.229 Base-Backbone interact. energy: 1.739 local terms energy: -92.117147 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -1.650 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 8.766 (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: 56 Temperature: 0.900000 Total energy: -575.469132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.755859 (E_RNA) where: Base-Base interactions energy: -413.069 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.156 local terms energy: -162.530822 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -551.127683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.127683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377973 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -146.905 Base-Backbone interact. energy: -0.406 local terms energy: -152.549235 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -535.215298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.215298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746279 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.626 local terms energy: -145.968433 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.689 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -503.904564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.295622 (E_RNA) where: Base-Base interactions energy: -363.412 where: short stacking energy: -128.561 Base-Backbone interact. energy: -0.953 local terms energy: -139.930119 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.827 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -504.111146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573465 (E_RNA) where: Base-Base interactions energy: -372.072 where: short stacking energy: -130.086 Base-Backbone interact. energy: 2.894 local terms energy: -135.395375 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -36.700 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -433.454763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.454763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.326356 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -110.461 Base-Backbone interact. energy: 1.945 local terms energy: -115.762871 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -439.517785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.517785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.066058 (E_RNA) where: Base-Base interactions energy: -305.748 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.717 local terms energy: -138.601074 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 5.548 (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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -366.833826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.833826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.161605 (E_RNA) where: Base-Base interactions energy: -265.181 where: short stacking energy: -85.004 Base-Backbone interact. energy: 0.024 local terms energy: -110.004186 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -23.935 Dist. restrs. and SS energy: 8.328 (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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -353.133022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.133022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.643776 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -89.311 Base-Backbone interact. energy: 0.861 local terms energy: -92.019691 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -343.865923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.865923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.958593 (E_RNA) where: Base-Base interactions energy: -250.390 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.629 local terms energy: -99.939399 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 7.093 (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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -574.182172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535052 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.000 local terms energy: -160.270979 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -551.813067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.072925 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.350 local terms energy: -156.355092 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -509.352133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.059166 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -134.027 Base-Backbone interact. energy: -0.730 local terms energy: -138.951477 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.465 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -521.838021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.838021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.359502 (E_RNA) where: Base-Base interactions energy: -370.270 where: short stacking energy: -133.590 Base-Backbone interact. energy: 0.263 local terms energy: -154.352187 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 2.521 (S_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: 57 Temperature: 1.100000 Total energy: -484.601467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.349926 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -132.854 Base-Backbone interact. energy: 5.285 local terms energy: -132.375084 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -431.841352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.841352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.863388 (E_RNA) where: Base-Base interactions energy: -301.114 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.003 local terms energy: -135.746162 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -428.188800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.188800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.466264 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -108.632 Base-Backbone interact. energy: 0.270 local terms energy: -116.614485 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 6.277 (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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -358.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.376577 (E_RNA) where: Base-Base interactions energy: -253.963 where: short stacking energy: -90.828 Base-Backbone interact. energy: 1.617 local terms energy: -121.030593 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -361.741418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.741418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.764312 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -92.724 Base-Backbone interact. energy: 0.479 local terms energy: -104.364362 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -314.315498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.315498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.809824 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -79.311 Base-Backbone interact. energy: 4.742 local terms energy: -105.149574 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -570.976355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070503 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.022934 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -555.770212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.944166 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.249 local terms energy: -147.691398 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -45.588 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: 58 Temperature: 1.000000 Total energy: -531.781763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.781763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.182772 (E_RNA) where: Base-Base interactions energy: -385.765 where: short stacking energy: -140.997 Base-Backbone interact. energy: 1.438 local terms energy: -148.855379 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -497.188145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.188145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.319020 (E_RNA) where: Base-Base interactions energy: -359.911 where: short stacking energy: -135.018 Base-Backbone interact. energy: -0.629 local terms energy: -137.779065 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.131 (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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -480.107132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.107132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.367502 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -131.940 Base-Backbone interact. energy: 0.523 local terms energy: -123.231729 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 2.260 (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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -445.988619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636907 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -108.883 Base-Backbone interact. energy: 1.239 local terms energy: -130.564993 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 2.648 (S_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: 58 Temperature: 1.200000 Total energy: -443.411391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.411391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.294570 (E_RNA) where: Base-Base interactions energy: -321.384 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.853 local terms energy: -130.057856 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 8.883 (S_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: 58 Temperature: 1.250000 Total energy: -354.283305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.283305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641095 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.268 local terms energy: -104.636028 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -318.436906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.436906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.116502 (E_RNA) where: Base-Base interactions energy: -229.724 where: short stacking energy: -71.432 Base-Backbone interact. energy: 0.077 local terms energy: -101.469573 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -350.598396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.598396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.192837 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.912 local terms energy: -105.885244 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 11.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -567.842555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.842555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.134413 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.124 local terms energy: -152.809991 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.215 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -540.732838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247755 (E_RNA) where: Base-Base interactions energy: -393.075 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.006 local terms energy: -148.166419 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -42.442 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -553.038781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344729 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.319 local terms energy: -155.754230 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.281 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: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -496.795666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.795666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.789176 (E_RNA) where: Base-Base interactions energy: -356.041 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.098 local terms energy: -143.650732 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -500.738026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.738026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432052 (E_RNA) where: Base-Base interactions energy: -360.119 where: short stacking energy: -125.362 Base-Backbone interact. energy: -0.301 local terms energy: -141.011689 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -449.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.928593 (E_RNA) where: Base-Base interactions energy: -326.174 where: short stacking energy: -117.078 Base-Backbone interact. energy: -1.247 local terms energy: -128.508206 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 6.319 (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: 59 Temperature: 1.200000 Total energy: -435.332022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.332022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822940 (E_RNA) where: Base-Base interactions energy: -335.597 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.074 local terms energy: -116.152309 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -358.601353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.122360 (E_RNA) where: Base-Base interactions energy: -257.717 where: short stacking energy: -69.726 Base-Backbone interact. energy: 0.092 local terms energy: -105.497314 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 4.521 (S_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: 59 Temperature: 1.300000 Total energy: -321.504752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.504752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.298419 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.364 local terms energy: -102.052991 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -354.201468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.201468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136643 (E_RNA) where: Base-Base interactions energy: -272.735 where: short stacking energy: -84.243 Base-Backbone interact. energy: -1.011 local terms energy: -85.390411 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 4.935 (S_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: -541.002858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149764 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -145.536 Base-Backbone interact. energy: -1.599 local terms energy: -151.590655 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 1.147 (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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -564.879315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.131220 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.001 local terms energy: -159.248334 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -47.497 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -545.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313391 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.267 local terms energy: -156.690756 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -501.734776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.734776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.465665 (E_RNA) where: Base-Base interactions energy: -359.066 where: short stacking energy: -129.608 Base-Backbone interact. energy: -0.116 local terms energy: -144.283245 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.731 (S_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: 60 Temperature: 1.100000 Total energy: -512.409024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.409024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042644 (E_RNA) where: Base-Base interactions energy: -377.052 where: short stacking energy: -139.520 Base-Backbone interact. energy: 4.381 local terms energy: -140.372380 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -40.681 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -448.504172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.504172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.727940 (E_RNA) where: Base-Base interactions energy: -334.120 where: short stacking energy: -114.010 Base-Backbone interact. energy: 0.364 local terms energy: -120.971958 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 6.224 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -424.557334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.557334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.960243 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.125 local terms energy: -125.834848 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -341.278990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.278990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.074675 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -80.984 Base-Backbone interact. energy: 0.052 local terms energy: -95.700303 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 14.796 (S_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: 60 Temperature: 1.300000 Total energy: -361.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.298674 (E_RNA) where: Base-Base interactions energy: -275.325 where: short stacking energy: -96.359 Base-Backbone interact. energy: 5.974 local terms energy: -106.947247 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 15.295 (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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -300.711541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.711541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.311536 (E_RNA) where: Base-Base interactions energy: -212.377 where: short stacking energy: -80.115 Base-Backbone interact. energy: 2.193 local terms energy: -110.127434 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 19.600 (S_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: -540.338017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.338017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.675079 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.912 local terms energy: -141.833470 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -43.031 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: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -553.828246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941732 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.818 local terms energy: -152.515431 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -44.415 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -544.544689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812717 (E_RNA) where: Base-Base interactions energy: -390.481 where: short stacking energy: -149.902 Base-Backbone interact. energy: -0.002 local terms energy: -154.329217 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.736 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: 61 Temperature: 1.050000 Total energy: -501.852306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.852306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.480668 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -129.799 Base-Backbone interact. energy: -1.542 local terms energy: -133.386134 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -34.641 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -508.487482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134349 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.934 local terms energy: -143.407343 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -429.731134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.731134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.875881 (E_RNA) where: Base-Base interactions energy: -306.438 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.281 local terms energy: -127.965621 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -432.988001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.988001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.639643 (E_RNA) where: Base-Base interactions energy: -326.334 where: short stacking energy: -118.306 Base-Backbone interact. energy: 4.591 local terms energy: -121.896168 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 10.652 (S_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: 61 Temperature: 1.250000 Total energy: -462.916978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.916978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.622714 (E_RNA) where: Base-Base interactions energy: -342.499 where: short stacking energy: -119.333 Base-Backbone interact. energy: 0.788 local terms energy: -126.911998 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -342.281412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.035211 (E_RNA) where: Base-Base interactions energy: -245.361 where: short stacking energy: -80.870 Base-Backbone interact. energy: 0.339 local terms energy: -106.014047 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 8.754 (S_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: 61 Temperature: 1.350000 Total energy: -341.821058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.080026 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -81.244 Base-Backbone interact. energy: 3.151 local terms energy: -90.005860 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 7.259 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -548.084811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.084811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.911645 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.129 local terms energy: -157.970317 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -537.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.108272 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -145.093 Base-Backbone interact. energy: -1.379 local terms energy: -144.891705 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -546.009330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.009330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316906 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.016 local terms energy: -148.891864 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.605 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -515.525903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.525903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.241472 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -133.152 Base-Backbone interact. energy: -0.056 local terms energy: -149.845046 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 2.716 (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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -493.524380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.003562 (E_RNA) where: Base-Base interactions energy: -360.429 where: short stacking energy: -132.414 Base-Backbone interact. energy: 0.170 local terms energy: -133.744170 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -433.691299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.691299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.281152 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -118.658 Base-Backbone interact. energy: -1.635 local terms energy: -130.983262 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 6.590 (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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -482.553635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.553635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802867 (E_RNA) where: Base-Base interactions energy: -358.475 where: short stacking energy: -128.147 Base-Backbone interact. energy: 0.002 local terms energy: -127.330259 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -411.247572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.247572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.886218 (E_RNA) where: Base-Base interactions energy: -303.509 where: short stacking energy: -106.342 Base-Backbone interact. energy: -1.269 local terms energy: -120.107744 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 13.639 (S_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: 62 Temperature: 1.300000 Total energy: -376.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.212790 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -92.091 Base-Backbone interact. energy: 1.915 local terms energy: -108.604989 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 10.287 (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: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -329.575981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.011481 (E_RNA) where: Base-Base interactions energy: -239.337 where: short stacking energy: -91.449 Base-Backbone interact. energy: -1.792 local terms energy: -97.882366 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 9.435 (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: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -559.528766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637065 (E_RNA) where: Base-Base interactions energy: -405.087 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.310 local terms energy: -154.239577 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.338 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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -562.051997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.051997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458030 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.123 local terms energy: -161.955794 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -517.729883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.729883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.576680 (E_RNA) where: Base-Base interactions energy: -375.815 where: short stacking energy: -135.955 Base-Backbone interact. energy: -0.658 local terms energy: -142.102731 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -41.598 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -514.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.717148 (E_RNA) where: Base-Base interactions energy: -367.388 where: short stacking energy: -132.617 Base-Backbone interact. energy: 1.864 local terms energy: -150.192937 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -497.852969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.852969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.496717 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -133.220 Base-Backbone interact. energy: 0.637 local terms energy: -139.954589 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -483.369504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.369504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143664 (E_RNA) where: Base-Base interactions energy: -349.886 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.269 local terms energy: -134.988168 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -446.087019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.087019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663342 (E_RNA) where: Base-Base interactions energy: -314.077 where: short stacking energy: -112.565 Base-Backbone interact. energy: 0.408 local terms energy: -139.303063 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -415.675265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.675265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.480133 (E_RNA) where: Base-Base interactions energy: -305.544 where: short stacking energy: -115.073 Base-Backbone interact. energy: 1.332 local terms energy: -116.267502 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 4.805 (S_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: 63 Temperature: 1.300000 Total energy: -381.126601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.224030 (E_RNA) where: Base-Base interactions energy: -290.249 where: short stacking energy: -105.223 Base-Backbone interact. energy: 5.605 local terms energy: -109.579632 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -316.815107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.105824 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.563 local terms energy: -106.444668 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -23.501 Dist. restrs. and SS energy: 19.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -568.193161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.421355 (E_RNA) where: Base-Base interactions energy: -406.134 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.047 local terms energy: -162.240272 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -546.426793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.426793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.948784 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.252 local terms energy: -149.271914 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -43.786 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -504.412947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.412947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779666 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.500 local terms energy: -139.697724 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 5.367 (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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -522.648347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.127613 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -136.771 Base-Backbone interact. energy: -0.891 local terms energy: -144.236719 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -40.060 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: 64 Temperature: 1.100000 Total energy: -488.576080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.576080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963039 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -136.558 Base-Backbone interact. energy: 0.148 local terms energy: -128.219755 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 1.387 (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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -495.889190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.889190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410040 (E_RNA) where: Base-Base interactions energy: -359.167 where: short stacking energy: -128.147 Base-Backbone interact. energy: 0.306 local terms energy: -138.548892 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -411.473701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.473701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852470 (E_RNA) where: Base-Base interactions energy: -314.220 where: short stacking energy: -107.900 Base-Backbone interact. energy: 4.556 local terms energy: -107.188729 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -416.204440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487278 (E_RNA) where: Base-Base interactions energy: -310.906 where: short stacking energy: -100.526 Base-Backbone interact. energy: -0.194 local terms energy: -110.387530 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -347.592530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.343618 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -87.132 Base-Backbone interact. energy: 2.142 local terms energy: -96.630942 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 9.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -337.831599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.343362 (E_RNA) where: Base-Base interactions energy: -246.385 where: short stacking energy: -92.241 Base-Backbone interact. energy: 0.406 local terms energy: -107.364772 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 15.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -570.815013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.118812 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.001 local terms energy: -162.400836 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -522.459421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.077294 (E_RNA) where: Base-Base interactions energy: -366.725 where: short stacking energy: -133.969 Base-Backbone interact. energy: -0.750 local terms energy: -156.602399 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -543.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476413 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.329 local terms energy: -146.593182 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -42.782 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: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -513.819754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.819754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289672 (E_RNA) where: Base-Base interactions energy: -375.657 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.131 local terms energy: -137.501351 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -39.032 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -493.304849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.304849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816970 (E_RNA) where: Base-Base interactions energy: -359.580 where: short stacking energy: -127.164 Base-Backbone interact. energy: 0.645 local terms energy: -134.881854 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -420.053328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.053328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.902543 (E_RNA) where: Base-Base interactions energy: -315.943 where: short stacking energy: -102.019 Base-Backbone interact. energy: 2.051 local terms energy: -115.010612 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -489.234650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.801709 (E_RNA) where: Base-Base interactions energy: -347.022 where: short stacking energy: -130.057 Base-Backbone interact. energy: 0.533 local terms energy: -144.312104 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 1.567 (S_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: 65 Temperature: 1.250000 Total energy: -392.592444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.592444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540850 (E_RNA) where: Base-Base interactions energy: -294.592 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.211 local terms energy: -101.737982 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -372.581848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.581848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.808427 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -87.334 Base-Backbone interact. energy: 3.048 local terms energy: -116.415059 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 11.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -342.388095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.388095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.127464 (E_RNA) where: Base-Base interactions energy: -253.490 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.129 local terms energy: -99.508146 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 10.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -573.214417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544656 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.000 local terms energy: -159.930203 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.805 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: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -519.157638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.157638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.892389 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -134.839 Base-Backbone interact. energy: 3.829 local terms energy: -144.004626 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -542.987130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437145 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -146.091 Base-Backbone interact. energy: -0.132 local terms energy: -147.307922 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -519.859788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.859788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.326798 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -137.274 Base-Backbone interact. energy: 0.021 local terms energy: -137.194500 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -41.847 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -496.630124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.630124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.529739 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -134.498 Base-Backbone interact. energy: 0.725 local terms energy: -135.152119 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -38.290 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: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -435.958812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.629494 (E_RNA) where: Base-Base interactions energy: -321.577 where: short stacking energy: -113.379 Base-Backbone interact. energy: 0.112 local terms energy: -127.163688 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -477.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033481 (E_RNA) where: Base-Base interactions energy: -351.503 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.022 local terms energy: -126.508406 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -38.198 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -386.853131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191128 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -91.282 Base-Backbone interact. energy: 5.862 local terms energy: -123.585933 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 7.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -356.909314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685338 (E_RNA) where: Base-Base interactions energy: -282.585 where: short stacking energy: -90.284 Base-Backbone interact. energy: 2.828 local terms energy: -81.928172 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -368.298424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.298424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.412114 (E_RNA) where: Base-Base interactions energy: -276.934 where: short stacking energy: -86.338 Base-Backbone interact. energy: 1.220 local terms energy: -99.698632 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -574.868804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251261 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.003 local terms energy: -156.865110 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -555.640957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.924737 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.515 local terms energy: -164.109251 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -516.047700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.047700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.074824 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -131.628 Base-Backbone interact. energy: 1.210 local terms energy: -145.731002 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -509.717173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.717173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.495640 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -135.379 Base-Backbone interact. energy: 1.360 local terms energy: -145.602934 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 1.778 (S_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: 67 Temperature: 1.100000 Total energy: -510.214576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.618823 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.365 local terms energy: -140.169737 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.625 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -487.993485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.651805 (E_RNA) where: Base-Base interactions energy: -366.397 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.496 local terms energy: -123.759096 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.448 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -400.797841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.797841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.295762 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -112.753 Base-Backbone interact. energy: 0.764 local terms energy: -114.382409 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 16.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -372.924965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.532445 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -91.371 Base-Backbone interact. energy: -0.344 local terms energy: -123.243125 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 5.607 (S_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: -365.338175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.338175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.078212 (E_RNA) where: Base-Base interactions energy: -259.339 where: short stacking energy: -87.094 Base-Backbone interact. energy: 2.360 local terms energy: -120.099313 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 11.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -346.009276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.009276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.744172 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.685 local terms energy: -104.905073 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 9.735 (S_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: 68 Temperature: 0.900000 Total energy: -572.434605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865439 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.805953 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -554.814418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.736308 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.250 local terms energy: -155.451387 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -513.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846336 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.507 local terms energy: -150.285544 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -513.717419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.717419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.231543 (E_RNA) where: Base-Base interactions energy: -372.309 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.721 local terms energy: -141.200861 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -509.042678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.042678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938010 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.758 local terms energy: -132.604527 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.895 (S_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: 68 Temperature: 1.150000 Total energy: -494.861975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.861975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.756260 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -124.028 Base-Backbone interact. energy: 0.872 local terms energy: -136.683475 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -417.391518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.391518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.533798 (E_RNA) where: Base-Base interactions energy: -319.561 where: short stacking energy: -110.850 Base-Backbone interact. energy: 0.059 local terms energy: -104.031473 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 6.142 (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: 68 Temperature: 1.250000 Total energy: -397.942196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.942196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.809977 (E_RNA) where: Base-Base interactions energy: -295.680 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.373 local terms energy: -114.757232 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 12.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -365.173404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.173404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.803736 (E_RNA) where: Base-Base interactions energy: -273.433 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.025 local terms energy: -99.346310 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -27.446 Dist. restrs. and SS energy: 7.630 (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: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -359.009214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.009214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.335348 (E_RNA) where: Base-Base interactions energy: -257.340 where: short stacking energy: -85.368 Base-Backbone interact. energy: 1.744 local terms energy: -110.738572 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -569.936734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.936734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035437 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.001 local terms energy: -160.430805 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -49.227 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: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -558.855344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757572 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.233 local terms energy: -158.546093 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -505.479005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.479005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.908970 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -136.422 Base-Backbone interact. energy: 0.606 local terms energy: -136.139670 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 4.430 (S_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: 69 Temperature: 1.050000 Total energy: -515.276750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.276750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260967 (E_RNA) where: Base-Base interactions energy: -371.323 where: short stacking energy: -139.278 Base-Backbone interact. energy: 1.691 local terms energy: -147.629570 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 1.984 (S_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: 69 Temperature: 1.100000 Total energy: -499.961980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.961980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.381325 (E_RNA) where: Base-Base interactions energy: -364.670 where: short stacking energy: -130.941 Base-Backbone interact. energy: -1.265 local terms energy: -135.446726 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -510.108639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.108639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.984281 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.409 local terms energy: -138.553509 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.876 (S_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: -430.065957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.065957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.574258 (E_RNA) where: Base-Base interactions energy: -318.510 where: short stacking energy: -108.723 Base-Backbone interact. energy: 0.161 local terms energy: -116.225063 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 4.508 (S_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: 69 Temperature: 1.250000 Total energy: -365.300325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.300325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.976897 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.116 local terms energy: -99.030577 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -400.872865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.872865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.251479 (E_RNA) where: Base-Base interactions energy: -288.484 where: short stacking energy: -95.419 Base-Backbone interact. energy: -0.093 local terms energy: -116.673981 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 4.379 (S_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: -359.991216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.991216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.797774 (E_RNA) where: Base-Base interactions energy: -272.766 where: short stacking energy: -97.875 Base-Backbone interact. energy: 1.133 local terms energy: -94.164200 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 5.807 (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: 70 Temperature: 0.900000 Total energy: -575.749712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863805 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.000 local terms energy: -158.023096 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -49.556 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: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -549.421764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.101134 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.080 local terms energy: -158.435703 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -534.612411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.612411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766191 (E_RNA) where: Base-Base interactions energy: -378.582 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.201 local terms energy: -155.982912 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -508.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.956979 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -128.069 Base-Backbone interact. energy: 2.658 local terms energy: -142.770130 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -40.418 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: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -513.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.798342 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.848 local terms energy: -135.156955 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -489.044173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.567429 (E_RNA) where: Base-Base interactions energy: -357.033 where: short stacking energy: -125.763 Base-Backbone interact. energy: -0.535 local terms energy: -133.999688 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -450.658093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.658093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.528958 (E_RNA) where: Base-Base interactions energy: -338.459 where: short stacking energy: -119.046 Base-Backbone interact. energy: 1.860 local terms energy: -115.930076 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -33.034 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -381.818418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.818418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.912144 (E_RNA) where: Base-Base interactions energy: -278.829 where: short stacking energy: -96.608 Base-Backbone interact. energy: 1.460 local terms energy: -114.543129 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -364.257871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.257871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511715 (E_RNA) where: Base-Base interactions energy: -274.731 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.972 local terms energy: -101.808869 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 13.254 (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: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -400.344477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.344477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.806262 (E_RNA) where: Base-Base interactions energy: -313.534 where: short stacking energy: -110.269 Base-Backbone interact. energy: 3.149 local terms energy: -103.421068 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 13.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -577.399976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.687420 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.289 local terms energy: -160.533855 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -551.678181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.984499 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.034 local terms energy: -148.319625 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -47.623 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: 71 Temperature: 1.000000 Total energy: -522.742037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.825025 (E_RNA) where: Base-Base interactions energy: -379.542 where: short stacking energy: -136.738 Base-Backbone interact. energy: -0.638 local terms energy: -144.645546 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -513.658057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768451 (E_RNA) where: Base-Base interactions energy: -377.027 where: short stacking energy: -132.618 Base-Backbone interact. energy: 2.850 local terms energy: -141.591173 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -509.918448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242871 (E_RNA) where: Base-Base interactions energy: -377.616 where: short stacking energy: -134.285 Base-Backbone interact. energy: 2.219 local terms energy: -142.547625 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -493.564151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.564151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.673881 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.237 local terms energy: -132.467643 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -433.372743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.372743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.852806 (E_RNA) where: Base-Base interactions energy: -326.079 where: short stacking energy: -109.582 Base-Backbone interact. energy: -0.676 local terms energy: -111.097267 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 4.480 (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: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -438.788977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.170340 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -117.232 Base-Backbone interact. energy: -1.033 local terms energy: -117.191149 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -361.245907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.565765 (E_RNA) where: Base-Base interactions energy: -255.331 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.837 local terms energy: -113.397363 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -380.381028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.381028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.027768 (E_RNA) where: Base-Base interactions energy: -273.976 where: short stacking energy: -103.620 Base-Backbone interact. energy: 0.884 local terms energy: -114.935000 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 7.647 (S_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: 72 Temperature: 0.900000 Total energy: -569.483583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854373 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.004 local terms energy: -158.688125 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.872 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: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -555.518566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784350 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.187 local terms energy: -153.801810 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -532.335077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.335077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.939108 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -135.429 Base-Backbone interact. energy: 1.191 local terms energy: -156.363816 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 1.604 (S_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: -510.503012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.503012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.808921 (E_RNA) where: Base-Base interactions energy: -366.117 where: short stacking energy: -129.233 Base-Backbone interact. energy: -0.289 local terms energy: -148.403744 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -502.818682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101316 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -132.508 Base-Backbone interact. energy: -0.815 local terms energy: -136.556172 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -518.730329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.730329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138783 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -138.881 Base-Backbone interact. energy: 0.130 local terms energy: -139.939003 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -422.555979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.555979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.670037 (E_RNA) where: Base-Base interactions energy: -314.383 where: short stacking energy: -108.017 Base-Backbone interact. energy: 1.485 local terms energy: -118.771377 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -421.849404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.849404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.966008 (E_RNA) where: Base-Base interactions energy: -317.352 where: short stacking energy: -106.731 Base-Backbone interact. energy: 1.939 local terms energy: -110.553850 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -379.095504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485116 (E_RNA) where: Base-Base interactions energy: -272.109 where: short stacking energy: -97.823 Base-Backbone interact. energy: 4.859 local terms energy: -118.235344 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -389.246667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.246667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.500230 (E_RNA) where: Base-Base interactions energy: -275.343 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.217 local terms energy: -122.940744 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -571.299878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708787 (E_RNA) where: Base-Base interactions energy: -407.636 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.212 local terms energy: -163.861075 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.943 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: 2, replica: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -565.927001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.184694 (E_RNA) where: Base-Base interactions energy: -409.994 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.007 local terms energy: -156.184563 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -47.475 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -523.991129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.991129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.018346 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -132.434 Base-Backbone interact. energy: -0.077 local terms energy: -144.297610 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -519.137220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.137220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580969 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -141.662 Base-Backbone interact. energy: -1.467 local terms energy: -133.033251 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 1.444 (S_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: -511.711306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.711306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.450487 (E_RNA) where: Base-Base interactions energy: -372.100 where: short stacking energy: -136.013 Base-Backbone interact. energy: 1.013 local terms energy: -142.363170 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 1.739 (S_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: 73 Temperature: 1.150000 Total energy: -493.603843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.603843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.578117 (E_RNA) where: Base-Base interactions energy: -363.689 where: short stacking energy: -134.035 Base-Backbone interact. energy: -0.369 local terms energy: -134.059558 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -424.640993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.640993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.622263 (E_RNA) where: Base-Base interactions energy: -313.645 where: short stacking energy: -99.321 Base-Backbone interact. energy: -1.528 local terms energy: -116.449620 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 6.981 (S_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: -422.163183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.163183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.561054 (E_RNA) where: Base-Base interactions energy: -307.899 where: short stacking energy: -108.985 Base-Backbone interact. energy: 1.265 local terms energy: -118.927566 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 3.398 (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: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -406.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.457268 (E_RNA) where: Base-Base interactions energy: -301.255 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.324 local terms energy: -116.878923 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 12.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -384.772143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.133081 (E_RNA) where: Base-Base interactions energy: -289.280 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.045 local terms energy: -98.148216 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -566.771901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.771901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095575 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.007 local terms energy: -156.653953 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.837 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -569.806805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053743 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -153.868 Base-Backbone interact. energy: -0.013 local terms energy: -158.333834 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.989 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -540.258695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.258695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.958076 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.531 local terms energy: -151.215093 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -42.890 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -513.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891695 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -136.412 Base-Backbone interact. energy: 1.877 local terms energy: -132.334593 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.982 (S_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: 74 Temperature: 1.100000 Total energy: -497.687470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.687470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.011150 (E_RNA) where: Base-Base interactions energy: -371.786 where: short stacking energy: -131.631 Base-Backbone interact. energy: 0.416 local terms energy: -128.641757 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 2.324 (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: 4 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -486.282444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.282444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.535801 (E_RNA) where: Base-Base interactions energy: -344.448 where: short stacking energy: -121.049 Base-Backbone interact. energy: -0.302 local terms energy: -142.785855 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 1.253 (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: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -431.915760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.915760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.546632 (E_RNA) where: Base-Base interactions energy: -323.063 where: short stacking energy: -113.230 Base-Backbone interact. energy: 1.500 local terms energy: -116.982881 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 6.631 (S_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: -431.145979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.145979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.605202 (E_RNA) where: Base-Base interactions energy: -326.112 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.175 local terms energy: -111.318267 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 6.459 (S_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: 74 Temperature: 1.300000 Total energy: -390.693739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.693739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.918301 (E_RNA) where: Base-Base interactions energy: -288.400 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.004 local terms energy: -109.452584 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -384.577964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.142860 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -100.462 Base-Backbone interact. energy: -0.212 local terms energy: -100.119146 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 6.565 (S_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: -578.078246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.326777 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.002 local terms energy: -167.109747 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.099 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -570.538218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.779415 (E_RNA) where: Base-Base interactions energy: -406.468 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.168 local terms energy: -164.143221 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -50.421 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -527.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439139 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -135.307 Base-Backbone interact. energy: 0.463 local terms energy: -147.579137 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -516.040388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319946 (E_RNA) where: Base-Base interactions energy: -376.393 where: short stacking energy: -141.766 Base-Backbone interact. energy: 0.674 local terms energy: -143.600990 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -508.958704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.958704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963969 (E_RNA) where: Base-Base interactions energy: -371.059 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.313 local terms energy: -138.591862 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -36.665 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -430.426286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.426286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.837382 (E_RNA) where: Base-Base interactions energy: -306.382 where: short stacking energy: -114.752 Base-Backbone interact. energy: 0.486 local terms energy: -130.941619 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 6.411 (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: 75 Temperature: 1.200000 Total energy: -473.273328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.273328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640189 (E_RNA) where: Base-Base interactions energy: -345.563 where: short stacking energy: -125.453 Base-Backbone interact. energy: -1.250 local terms energy: -127.827303 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 1.367 (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: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -423.409126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.409126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.469627 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -109.636 Base-Backbone interact. energy: -1.196 local terms energy: -99.517807 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -387.401686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.401686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950977 (E_RNA) where: Base-Base interactions energy: -280.348 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.035 local terms energy: -111.601994 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -359.972472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.972472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.253593 (E_RNA) where: Base-Base interactions energy: -249.165 where: short stacking energy: -89.404 Base-Backbone interact. energy: -0.543 local terms energy: -119.545765 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 9.281 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -571.187304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.637807 (E_RNA) where: Base-Base interactions energy: -411.097 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.002 local terms energy: -160.538668 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -50.949 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -571.120993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386295 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.029 local terms energy: -161.228373 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 1.265 (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: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -537.573522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513907 (E_RNA) where: Base-Base interactions energy: -387.846 where: short stacking energy: -141.771 Base-Backbone interact. energy: 1.006 local terms energy: -151.673481 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -40.446 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: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -511.762254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129529 (E_RNA) where: Base-Base interactions energy: -368.967 where: short stacking energy: -130.645 Base-Backbone interact. energy: 0.219 local terms energy: -143.382197 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.324 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -510.816022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.342180 (E_RNA) where: Base-Base interactions energy: -367.450 where: short stacking energy: -137.693 Base-Backbone interact. energy: -0.103 local terms energy: -143.789691 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -40.909 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -426.176281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.176281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.904640 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -112.536 Base-Backbone interact. energy: 1.198 local terms energy: -134.630827 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 12.728 (S_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: 76 Temperature: 1.200000 Total energy: -439.290141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.290141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.121530 (E_RNA) where: Base-Base interactions energy: -338.278 where: short stacking energy: -126.445 Base-Backbone interact. energy: 0.124 local terms energy: -107.967745 where: bonds (distance) C4'-P energy: -14.767 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -491.360055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.430507 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -122.466 Base-Backbone interact. energy: -1.325 local terms energy: -140.720070 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -395.612164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.372523 (E_RNA) where: Base-Base interactions energy: -303.324 where: short stacking energy: -97.317 Base-Backbone interact. energy: 2.023 local terms energy: -103.071991 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 8.760 (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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -365.028838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.028838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.004201 (E_RNA) where: Base-Base interactions energy: -269.743 where: short stacking energy: -89.226 Base-Backbone interact. energy: -0.642 local terms energy: -103.465356 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -567.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643881 (E_RNA) where: Base-Base interactions energy: -413.600 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.000 local terms energy: -154.266542 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -570.439226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.529851 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.156 local terms energy: -163.907623 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -537.135376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.481912 (E_RNA) where: Base-Base interactions energy: -387.769 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.395 local terms energy: -149.317007 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -36.613 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -507.838313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.838313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.434876 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -132.598 Base-Backbone interact. energy: 1.459 local terms energy: -145.464013 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 3.597 (S_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: 77 Temperature: 1.100000 Total energy: -511.271740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.271740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653551 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -126.843 Base-Backbone interact. energy: -0.807 local terms energy: -138.951884 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -39.783 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -441.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.664938 (E_RNA) where: Base-Base interactions energy: -319.559 where: short stacking energy: -113.269 Base-Backbone interact. energy: -1.131 local terms energy: -126.975271 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 5.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -405.559424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.559424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.284240 (E_RNA) where: Base-Base interactions energy: -286.614 where: short stacking energy: -101.430 Base-Backbone interact. energy: 2.439 local terms energy: -126.212068 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -456.280427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.280427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.269440 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -116.689 Base-Backbone interact. energy: 3.252 local terms energy: -129.965408 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -34.753 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: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -448.156817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.950820 (E_RNA) where: Base-Base interactions energy: -336.680 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.403 local terms energy: -111.866928 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -368.494436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.494436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562999 (E_RNA) where: Base-Base interactions energy: -260.945 where: short stacking energy: -99.865 Base-Backbone interact. energy: -0.149 local terms energy: -125.296516 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 15.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -574.705519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112968 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.003 local terms energy: -161.916387 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.534 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -571.296252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.436281 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.045 local terms energy: -168.172997 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.105 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -535.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620979 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.034 local terms energy: -147.606077 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.961 (S_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: 78 Temperature: 1.050000 Total energy: -514.606833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.172843 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -138.797 Base-Backbone interact. energy: -1.821 local terms energy: -135.358882 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383795 (E_RNA) where: Base-Base interactions energy: -381.923 where: short stacking energy: -135.112 Base-Backbone interact. energy: 1.662 local terms energy: -144.122512 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -447.405750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.405750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.296329 (E_RNA) where: Base-Base interactions energy: -327.791 where: short stacking energy: -114.757 Base-Backbone interact. energy: 4.799 local terms energy: -127.303793 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -455.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.874369 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.736 local terms energy: -122.623674 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 3.493 (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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -386.566864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.997131 (E_RNA) where: Base-Base interactions energy: -283.230 where: short stacking energy: -93.344 Base-Backbone interact. energy: 0.478 local terms energy: -115.245590 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 11.430 (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: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -451.924731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.924731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.595106 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -117.787 Base-Backbone interact. energy: -0.140 local terms energy: -122.346205 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 3.670 (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: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -331.417068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.417068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624708 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.133 local terms energy: -101.076853 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -572.015212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.015212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.268715 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.002 local terms energy: -166.718882 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.933 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -564.926226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.410323 (E_RNA) where: Base-Base interactions energy: -395.541 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.000 local terms energy: -169.868606 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.836 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -538.640209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.640209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351787 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.566 local terms energy: -146.837608 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.728 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -503.498922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.152544 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.901 local terms energy: -141.030959 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 3.654 (S_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: 79 Temperature: 1.100000 Total energy: -512.684327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.684327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342598 (E_RNA) where: Base-Base interactions energy: -370.038 where: short stacking energy: -131.587 Base-Backbone interact. energy: -1.177 local terms energy: -142.127427 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -40.912 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -466.060290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.060290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.377570 (E_RNA) where: Base-Base interactions energy: -334.747 where: short stacking energy: -125.945 Base-Backbone interact. energy: -0.179 local terms energy: -135.451989 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 4.317 (S_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: 79 Temperature: 1.200000 Total energy: -472.094286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.094286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947648 (E_RNA) where: Base-Base interactions energy: -355.150 where: short stacking energy: -116.412 Base-Backbone interact. energy: 4.793 local terms energy: -125.590464 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 3.853 (S_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: 79 Temperature: 1.250000 Total energy: -466.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.647106 (E_RNA) where: Base-Base interactions energy: -335.918 where: short stacking energy: -123.357 Base-Backbone interact. energy: 1.557 local terms energy: -134.286352 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 1.932 (S_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: 79 Temperature: 1.300000 Total energy: -374.734891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.734891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.227105 (E_RNA) where: Base-Base interactions energy: -274.570 where: short stacking energy: -94.906 Base-Backbone interact. energy: 0.688 local terms energy: -110.344983 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -368.639703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.639703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.672534 (E_RNA) where: Base-Base interactions energy: -249.079 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.007 local terms energy: -127.586766 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -27.349 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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -576.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029222 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.289 local terms energy: -166.984644 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -573.754494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918657 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.001 local terms energy: -165.038845 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.787 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -524.045348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.595682 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.142 local terms energy: -132.036675 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.293 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: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -519.066911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.066911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.498587 (E_RNA) where: Base-Base interactions energy: -379.776 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.838 local terms energy: -138.884485 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -38.826 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: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -477.502767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.502767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.179284 (E_RNA) where: Base-Base interactions energy: -346.275 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.221 local terms energy: -132.683968 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 1.677 (S_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: 80 Temperature: 1.150000 Total energy: -492.146948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.856020 (E_RNA) where: Base-Base interactions energy: -355.589 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.354 local terms energy: -138.912965 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 2.709 (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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -486.348018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.348018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.282771 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -125.688 Base-Backbone interact. energy: -0.043 local terms energy: -137.322388 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.935 (S_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: -430.217216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.217216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.763462 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -109.610 Base-Backbone interact. energy: -0.104 local terms energy: -118.158273 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -422.637978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.637978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.436153 (E_RNA) where: Base-Base interactions energy: -314.074 where: short stacking energy: -116.197 Base-Backbone interact. energy: 8.457 local terms energy: -119.819397 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 2.798 (S_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: -363.671170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.671170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758285 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -83.103 Base-Backbone interact. energy: -0.099 local terms energy: -114.837689 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -575.248003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413398 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.280 local terms energy: -162.798765 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.284 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -567.992151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448291 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.001 local terms energy: -164.933699 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -521.285504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.503608 (E_RNA) where: Base-Base interactions energy: -376.183 where: short stacking energy: -140.953 Base-Backbone interact. energy: 0.165 local terms energy: -149.485052 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -504.432287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.654683 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.736 local terms energy: -141.485783 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -496.362403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.362403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.103305 (E_RNA) where: Base-Base interactions energy: -356.083 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.158 local terms energy: -140.862909 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -485.850716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513602 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -126.285 Base-Backbone interact. energy: -0.194 local terms energy: -127.927346 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -37.499 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: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -477.267924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.267924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.750271 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -125.129 Base-Backbone interact. energy: 1.021 local terms energy: -126.609506 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -462.416886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.416886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950965 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -123.716 Base-Backbone interact. energy: -1.144 local terms energy: -123.996367 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 4.534 (S_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: -406.222611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.222611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.292407 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -103.312 Base-Backbone interact. energy: -0.493 local terms energy: -114.356714 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -378.403226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.403226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.441389 (E_RNA) where: Base-Base interactions energy: -275.914 where: short stacking energy: -87.511 Base-Backbone interact. energy: 0.449 local terms energy: -110.976786 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -581.107382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.522601 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.000 local terms energy: -170.690289 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -568.849275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.849275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.222795 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.003 local terms energy: -164.752628 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -516.159744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.159744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.455070 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.503 local terms energy: -147.986919 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -518.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.601543 (E_RNA) where: Base-Base interactions energy: -371.200 where: short stacking energy: -134.966 Base-Backbone interact. energy: 1.587 local terms energy: -154.989022 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -501.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.779419 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.237 local terms energy: -125.706897 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.769 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: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -491.448692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.448692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.009996 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -135.947 Base-Backbone interact. energy: 1.065 local terms energy: -137.931535 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 3.561 (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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -477.615046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.615046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.451900 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -128.312 Base-Backbone interact. energy: 1.991 local terms energy: -126.576602 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -487.581755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.581755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.227874 (E_RNA) where: Base-Base interactions energy: -356.248 where: short stacking energy: -129.197 Base-Backbone interact. energy: 0.825 local terms energy: -133.805373 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 1.646 (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: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -409.962479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.962479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.460275 (E_RNA) where: Base-Base interactions energy: -300.832 where: short stacking energy: -110.571 Base-Backbone interact. energy: 5.192 local terms energy: -120.820783 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 6.498 (S_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: -355.240958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.240958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.480454 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -82.874 Base-Backbone interact. energy: 0.225 local terms energy: -99.947387 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 10.239 (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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -585.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749112 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.001 local terms energy: -170.375872 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -51.049 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -577.375724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758500 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.001 local terms energy: -163.609630 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -518.422674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309378 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -134.453 Base-Backbone interact. energy: 0.743 local terms energy: -144.041062 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -512.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096399 (E_RNA) where: Base-Base interactions energy: -368.952 where: short stacking energy: -136.383 Base-Backbone interact. energy: 0.023 local terms energy: -145.166909 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 1.326 (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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -515.487042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.395568 (E_RNA) where: Base-Base interactions energy: -377.590 where: short stacking energy: -142.700 Base-Backbone interact. energy: -0.820 local terms energy: -137.985202 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.894 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -487.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.279652 (E_RNA) where: Base-Base interactions energy: -349.860 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.262 local terms energy: -138.158540 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -483.378214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.887934 (E_RNA) where: Base-Base interactions energy: -346.990 where: short stacking energy: -127.887 Base-Backbone interact. energy: -1.007 local terms energy: -136.890702 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -472.966918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.966918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.600369 (E_RNA) where: Base-Base interactions energy: -352.358 where: short stacking energy: -127.447 Base-Backbone interact. energy: -0.714 local terms energy: -121.528276 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -37.091 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: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -403.377405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.377405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.266282 (E_RNA) where: Base-Base interactions energy: -312.113 where: short stacking energy: -114.411 Base-Backbone interact. energy: 1.306 local terms energy: -100.459557 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 7.889 (S_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: -324.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157954 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -78.102 Base-Backbone interact. energy: 5.125 local terms energy: -101.044396 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 15.439 (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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -573.686482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126919 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -155.908 Base-Backbone interact. energy: -0.001 local terms energy: -170.236635 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -573.439330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.439330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913038 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.001 local terms energy: -159.746843 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -512.597447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928102 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -134.627 Base-Backbone interact. energy: 4.287 local terms energy: -143.552334 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -38.605 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -503.998496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.219616 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -131.303 Base-Backbone interact. energy: 3.500 local terms energy: -137.156594 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -41.049 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -496.359747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.790846 (E_RNA) where: Base-Base interactions energy: -372.002 where: short stacking energy: -134.372 Base-Backbone interact. energy: 3.974 local terms energy: -129.762673 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -40.970 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -498.658862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.639256 (E_RNA) where: Base-Base interactions energy: -368.473 where: short stacking energy: -139.866 Base-Backbone interact. energy: 1.150 local terms energy: -135.316394 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 3.980 (S_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: 84 Temperature: 1.200000 Total energy: -474.249058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.249058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.895105 (E_RNA) where: Base-Base interactions energy: -342.343 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.498 local terms energy: -135.054097 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 3.646 (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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -479.495404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.495404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.254640 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.438 local terms energy: -130.674459 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 2.759 (S_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: 84 Temperature: 1.300000 Total energy: -401.149494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.728128 (E_RNA) where: Base-Base interactions energy: -306.939 where: short stacking energy: -110.288 Base-Backbone interact. energy: 0.034 local terms energy: -102.823387 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 8.579 (S_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: -326.738860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.738860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.132117 (E_RNA) where: Base-Base interactions energy: -234.713 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.141 local terms energy: -107.277828 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 15.393 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -582.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399218 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.003 local terms energy: -165.731318 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -570.524085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.524085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626693 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.004 local terms energy: -159.960806 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -512.929011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056893 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -138.819 Base-Backbone interact. energy: -0.048 local terms energy: -140.798115 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 1.128 (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: 85 Temperature: 1.050000 Total energy: -492.695551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.695551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.779416 (E_RNA) where: Base-Base interactions energy: -360.536 where: short stacking energy: -129.019 Base-Backbone interact. energy: 0.144 local terms energy: -133.387435 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -505.839473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.839473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.391033 (E_RNA) where: Base-Base interactions energy: -367.071 where: short stacking energy: -134.944 Base-Backbone interact. energy: 0.127 local terms energy: -139.446946 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -40.238 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -501.183762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.183762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.458684 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -126.504 Base-Backbone interact. energy: -1.352 local terms energy: -136.982950 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -496.170580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.170580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.952077 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.882 local terms energy: -127.187402 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.781 (S_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: 85 Temperature: 1.250000 Total energy: -413.430820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.430820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.964267 (E_RNA) where: Base-Base interactions energy: -296.453 where: short stacking energy: -103.269 Base-Backbone interact. energy: 0.546 local terms energy: -126.167285 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -463.585460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.905064 (E_RNA) where: Base-Base interactions energy: -346.493 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.364 local terms energy: -118.092417 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -343.498373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.498373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.853615 (E_RNA) where: Base-Base interactions energy: -252.804 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.519 local terms energy: -101.530488 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 11.355 (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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -572.561494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.561494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694254 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.001 local terms energy: -157.373949 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -568.935992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164413 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.001 local terms energy: -151.950410 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.553 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -519.612660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.612660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.324101 (E_RNA) where: Base-Base interactions energy: -376.798 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.153 local terms energy: -145.372682 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.711 (S_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: 86 Temperature: 1.050000 Total energy: -498.946834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.946834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.530196 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -138.270 Base-Backbone interact. energy: 0.379 local terms energy: -138.046478 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -512.536574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.536574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777327 (E_RNA) where: Base-Base interactions energy: -378.093 where: short stacking energy: -132.155 Base-Backbone interact. energy: -2.363 local terms energy: -132.320809 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.137 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: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -484.555170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.555170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.533612 (E_RNA) where: Base-Base interactions energy: -353.646 where: short stacking energy: -117.649 Base-Backbone interact. energy: 0.296 local terms energy: -132.183922 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.844 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: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -489.335267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.335267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.449650 (E_RNA) where: Base-Base interactions energy: -361.344 where: short stacking energy: -130.242 Base-Backbone interact. energy: 0.350 local terms energy: -129.455080 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.265 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -404.048697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.048697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.493384 (E_RNA) where: Base-Base interactions energy: -304.327 where: short stacking energy: -103.946 Base-Backbone interact. energy: 2.709 local terms energy: -108.875160 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 6.445 (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: 86 Temperature: 1.300000 Total energy: -449.919921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.919921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.550035 (E_RNA) where: Base-Base interactions energy: -349.631 where: short stacking energy: -120.562 Base-Backbone interact. energy: 0.779 local terms energy: -103.797284 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -329.966613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.886748 (E_RNA) where: Base-Base interactions energy: -249.480 where: short stacking energy: -74.109 Base-Backbone interact. energy: 3.418 local terms energy: -91.825186 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -18.290 Dist. restrs. and SS energy: 7.920 (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: 87 Temperature: 0.900000 Total energy: -566.554217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832869 (E_RNA) where: Base-Base interactions energy: -405.427 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.640 local terms energy: -160.764909 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -516.402652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.402652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.030516 (E_RNA) where: Base-Base interactions energy: -367.140 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.244 local terms energy: -152.646481 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 3.628 (S_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: 87 Temperature: 1.000000 Total energy: -562.777421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037796 (E_RNA) where: Base-Base interactions energy: -401.935 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.001 local terms energy: -161.102303 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -514.785851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.785851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.655385 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -143.969 Base-Backbone interact. energy: -2.493 local terms energy: -130.107894 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -39.503 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: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -501.967519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.967519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.159078 (E_RNA) where: Base-Base interactions energy: -381.353 where: short stacking energy: -136.855 Base-Backbone interact. energy: 1.232 local terms energy: -123.250570 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -492.775506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.775506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.966597 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -134.573 Base-Backbone interact. energy: 2.965 local terms energy: -136.105904 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -37.064 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -503.097481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.764132 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -136.319 Base-Backbone interact. energy: -0.479 local terms energy: -132.886719 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -457.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.884961 (E_RNA) where: Base-Base interactions energy: -333.345 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.172 local terms energy: -126.368580 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 2.525 (S_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: 87 Temperature: 1.300000 Total energy: -385.240382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.240382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896337 (E_RNA) where: Base-Base interactions energy: -267.872 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.035 local terms energy: -124.771959 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -30.134 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -317.943086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.943086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.996881 (E_RNA) where: Base-Base interactions energy: -232.130 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.349 local terms energy: -98.517439 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -576.673460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.829160 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.000 local terms energy: -160.836740 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -521.392399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.546017 (E_RNA) where: Base-Base interactions energy: -378.332 where: short stacking energy: -136.597 Base-Backbone interact. energy: -0.231 local terms energy: -143.982617 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.154 (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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -562.568013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786382 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.002 local terms energy: -159.610195 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -514.988975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.813006 (E_RNA) where: Base-Base interactions energy: -380.958 where: short stacking energy: -139.519 Base-Backbone interact. energy: 4.430 local terms energy: -140.285564 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 1.824 (S_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: 88 Temperature: 1.100000 Total energy: -491.476381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.476381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.461678 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -136.206 Base-Backbone interact. energy: -0.028 local terms energy: -134.005259 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.346 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -487.727000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.727000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.627386 (E_RNA) where: Base-Base interactions energy: -353.025 where: short stacking energy: -131.796 Base-Backbone interact. energy: 0.563 local terms energy: -139.165353 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 3.900 (S_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: 88 Temperature: 1.200000 Total energy: -479.790478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.474329 (E_RNA) where: Base-Base interactions energy: -352.157 where: short stacking energy: -124.967 Base-Backbone interact. energy: 2.175 local terms energy: -130.492172 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -444.356327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.356327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.028540 (E_RNA) where: Base-Base interactions energy: -330.004 where: short stacking energy: -113.774 Base-Backbone interact. energy: 0.364 local terms energy: -116.388432 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 1.672 (S_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: 88 Temperature: 1.300000 Total energy: -355.391743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.391743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.565931 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -91.750 Base-Backbone interact. energy: 0.235 local terms energy: -112.409517 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -318.627284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.627284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656980 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -81.269 Base-Backbone interact. energy: -2.504 local terms energy: -91.233989 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -577.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952087 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.198 local terms energy: -168.630124 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -571.244312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.658088 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.001 local terms energy: -158.029576 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -48.380 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: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -506.135696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.135696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335342 (E_RNA) where: Base-Base interactions energy: -361.014 where: short stacking energy: -133.933 Base-Backbone interact. energy: -0.191 local terms energy: -146.130253 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -511.439829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.357566 (E_RNA) where: Base-Base interactions energy: -360.468 where: short stacking energy: -123.419 Base-Backbone interact. energy: -0.600 local terms energy: -152.289422 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 1.918 (S_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: 89 Temperature: 1.100000 Total energy: -496.830675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.002330 (E_RNA) where: Base-Base interactions energy: -368.149 where: short stacking energy: -131.266 Base-Backbone interact. energy: 1.740 local terms energy: -130.593344 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -37.574 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -493.742464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.742464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182579 (E_RNA) where: Base-Base interactions energy: -357.785 where: short stacking energy: -131.235 Base-Backbone interact. energy: -1.198 local terms energy: -139.200204 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 4.440 (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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -486.426251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.426251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.708151 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -123.140 Base-Backbone interact. energy: 1.718 local terms energy: -137.736438 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -421.810697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.810697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.287320 (E_RNA) where: Base-Base interactions energy: -298.241 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.918 local terms energy: -125.128555 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -367.489851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.489851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.297942 (E_RNA) where: Base-Base interactions energy: -279.897 where: short stacking energy: -91.519 Base-Backbone interact. energy: 0.510 local terms energy: -96.910315 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -326.276205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.276205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.430424 (E_RNA) where: Base-Base interactions energy: -262.181 where: short stacking energy: -84.104 Base-Backbone interact. energy: 5.373 local terms energy: -77.622477 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -1.832 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -577.104845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259886 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.001 local terms energy: -166.715267 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -569.916508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.927015 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.001 local terms energy: -157.792653 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -504.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.203207 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -133.067 Base-Backbone interact. energy: 1.998 local terms energy: -155.845741 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 2.353 (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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -522.283549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.649406 (E_RNA) where: Base-Base interactions energy: -378.289 where: short stacking energy: -142.422 Base-Backbone interact. energy: 0.719 local terms energy: -145.079058 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -509.542781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.542781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164164 (E_RNA) where: Base-Base interactions energy: -380.752 where: short stacking energy: -136.415 Base-Backbone interact. energy: 0.930 local terms energy: -131.342616 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -39.560 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -497.349915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.356065 (E_RNA) where: Base-Base interactions energy: -364.522 where: short stacking energy: -137.409 Base-Backbone interact. energy: 1.306 local terms energy: -138.139896 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -38.565 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -475.501170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.501170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.531229 (E_RNA) where: Base-Base interactions energy: -343.484 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.663 local terms energy: -133.386371 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -461.996995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.996995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.211451 (E_RNA) where: Base-Base interactions energy: -345.000 where: short stacking energy: -123.687 Base-Backbone interact. energy: 1.408 local terms energy: -122.703608 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -361.529348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.529348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264597 (E_RNA) where: Base-Base interactions energy: -275.540 where: short stacking energy: -93.996 Base-Backbone interact. energy: 0.254 local terms energy: -89.978550 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -306.052206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.052206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.727986 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -77.072 Base-Backbone interact. energy: 3.919 local terms energy: -96.270510 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 9.676 (S_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: 91 Temperature: 0.900000 Total energy: -574.170797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.170797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364439 (E_RNA) where: Base-Base interactions energy: -407.755 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.279 local terms energy: -166.329902 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -48.944 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -564.358342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586974 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.862901 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -505.223763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.223763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695552 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -136.720 Base-Backbone interact. energy: 1.570 local terms energy: -138.063409 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -36.440 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: 91 Temperature: 1.050000 Total energy: -498.808434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.937823 (E_RNA) where: Base-Base interactions energy: -377.543 where: short stacking energy: -135.436 Base-Backbone interact. energy: 2.602 local terms energy: -126.996367 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -517.633759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.076755 (E_RNA) where: Base-Base interactions energy: -364.937 where: short stacking energy: -128.577 Base-Backbone interact. energy: -0.555 local terms energy: -154.584948 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -495.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.087285 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -128.967 Base-Backbone interact. energy: -0.078 local terms energy: -127.972056 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -37.640 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -478.400848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.425572 (E_RNA) where: Base-Base interactions energy: -351.809 where: short stacking energy: -126.305 Base-Backbone interact. energy: 0.439 local terms energy: -130.205160 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -461.172750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.172750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972447 (E_RNA) where: Base-Base interactions energy: -334.182 where: short stacking energy: -121.635 Base-Backbone interact. energy: -0.996 local terms energy: -128.939737 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 2.800 (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: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -391.246558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.318884 (E_RNA) where: Base-Base interactions energy: -280.925 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.702 local terms energy: -120.235896 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -299.778134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.778134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.076022 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -69.293 Base-Backbone interact. energy: 1.798 local terms energy: -93.053356 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -572.523317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.625408 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.003 local terms energy: -161.403161 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -565.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622270 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.006 local terms energy: -156.808626 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.199 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: 92 Temperature: 1.000000 Total energy: -521.140561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.140561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005358 (E_RNA) where: Base-Base interactions energy: -378.361 where: short stacking energy: -135.733 Base-Backbone interact. energy: 0.013 local terms energy: -146.657019 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -491.502118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.502118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302864 (E_RNA) where: Base-Base interactions energy: -360.351 where: short stacking energy: -132.989 Base-Backbone interact. energy: -0.860 local terms energy: -135.092241 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 4.801 (S_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: 92 Temperature: 1.100000 Total energy: -502.562614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.562614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645048 (E_RNA) where: Base-Base interactions energy: -361.751 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.919 local terms energy: -140.975091 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -481.262995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.262995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.069890 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -133.867 Base-Backbone interact. energy: -0.555 local terms energy: -124.306741 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 3.807 (S_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: 92 Temperature: 1.200000 Total energy: -475.756721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.768466 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -124.145 Base-Backbone interact. energy: 0.755 local terms energy: -134.599216 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -470.924702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.924702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.123334 (E_RNA) where: Base-Base interactions energy: -338.704 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.311 local terms energy: -135.108796 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 3.199 (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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -383.725368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.725368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823973 (E_RNA) where: Base-Base interactions energy: -277.761 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.174 local terms energy: -113.469142 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -305.977539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.977539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.052661 (E_RNA) where: Base-Base interactions energy: -239.893 where: short stacking energy: -91.584 Base-Backbone interact. energy: 5.151 local terms energy: -92.311174 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 21.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -569.128149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936774 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.003 local terms energy: -158.521926 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.749 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -572.984363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.984363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116983 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.450294 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -51.569 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: 93 Temperature: 1.000000 Total energy: -510.493654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863310 (E_RNA) where: Base-Base interactions energy: -383.212 where: short stacking energy: -138.803 Base-Backbone interact. energy: 0.472 local terms energy: -128.123398 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.850 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -524.610389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.974102 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -137.147 Base-Backbone interact. energy: 1.417 local terms energy: -149.182737 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -465.730000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.730000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.507908 (E_RNA) where: Base-Base interactions energy: -337.011 where: short stacking energy: -125.132 Base-Backbone interact. energy: -0.065 local terms energy: -132.431573 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 3.778 (S_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: 93 Temperature: 1.150000 Total energy: -483.262881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369062 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.208 local terms energy: -128.054193 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -36.351 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: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -479.845533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.845533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.138234 (E_RNA) where: Base-Base interactions energy: -347.596 where: short stacking energy: -129.102 Base-Backbone interact. energy: 1.389 local terms energy: -135.931188 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -467.022900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.022900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.907114 (E_RNA) where: Base-Base interactions energy: -338.359 where: short stacking energy: -127.904 Base-Backbone interact. energy: -1.385 local terms energy: -131.164056 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 3.884 (S_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: 93 Temperature: 1.300000 Total energy: -396.032936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.032936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.737095 (E_RNA) where: Base-Base interactions energy: -276.648 where: short stacking energy: -92.086 Base-Backbone interact. energy: 1.657 local terms energy: -127.745782 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 6.704 (S_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: -288.795801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.795801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.984209 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -74.142 Base-Backbone interact. energy: -1.745 local terms energy: -93.649580 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 16.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -566.696682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.696682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.916272 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.280 local terms energy: -155.895388 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -50.386 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -576.260024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.641073 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.001 local terms energy: -167.961688 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -50.109 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -525.395819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.395819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591299 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -142.104 Base-Backbone interact. energy: 6.046 local terms energy: -149.895386 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -521.519453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.519453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.434921 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.025 local terms energy: -145.091263 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -42.823 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -504.322865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.322865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564913 (E_RNA) where: Base-Base interactions energy: -376.259 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.556 local terms energy: -127.750289 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -38.774 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -491.765053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594445 (E_RNA) where: Base-Base interactions energy: -367.618 where: short stacking energy: -133.397 Base-Backbone interact. energy: 0.119 local terms energy: -127.095735 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -494.218215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.218215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.337555 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -130.909 Base-Backbone interact. energy: 2.368 local terms energy: -126.711698 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 2.119 (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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -462.733463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.733463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486503 (E_RNA) where: Base-Base interactions energy: -352.862 where: short stacking energy: -131.593 Base-Backbone interact. energy: 2.265 local terms energy: -119.938419 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -378.959588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.959588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622268 (E_RNA) where: Base-Base interactions energy: -285.851 where: short stacking energy: -106.122 Base-Backbone interact. energy: 1.518 local terms energy: -109.289078 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 14.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -304.719865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.719865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.278333 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.121 local terms energy: -96.554510 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 8.558 (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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -566.241180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.241180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472231 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.001 local terms energy: -155.995155 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -576.120899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.120899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367035 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.018 local terms energy: -170.132552 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.270 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -517.640837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.640837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819951 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.650 local terms energy: -147.380189 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 1.179 (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: 95 Temperature: 1.050000 Total energy: -509.650441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.650441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575930 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -132.001 Base-Backbone interact. energy: 2.831 local terms energy: -147.220147 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.925 (S_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: -500.258136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.258136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.697710 (E_RNA) where: Base-Base interactions energy: -372.232 where: short stacking energy: -136.675 Base-Backbone interact. energy: -0.391 local terms energy: -130.370941 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -494.622936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.622936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181554 (E_RNA) where: Base-Base interactions energy: -369.451 where: short stacking energy: -132.461 Base-Backbone interact. energy: -0.640 local terms energy: -127.090338 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -38.590 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -498.495727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512779 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -127.814 Base-Backbone interact. energy: 0.659 local terms energy: -135.822732 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -37.872 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -482.286757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375431 (E_RNA) where: Base-Base interactions energy: -346.664 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.728 local terms energy: -138.984219 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -400.360593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.360593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130031 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -109.105 Base-Backbone interact. energy: -1.779 local terms energy: -132.220871 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -304.107516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.535403 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -68.367 Base-Backbone interact. energy: -1.203 local terms energy: -89.854768 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -578.832702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918717 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.803550 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -562.854585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974342 (E_RNA) where: Base-Base interactions energy: -411.625 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.014 local terms energy: -151.335275 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -522.244042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.244042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.703341 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -138.601 Base-Backbone interact. energy: 0.138 local terms energy: -139.812502 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -499.199890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.199890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.589693 (E_RNA) where: Base-Base interactions energy: -363.812 where: short stacking energy: -133.709 Base-Backbone interact. energy: -0.021 local terms energy: -137.756753 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 2.390 (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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -510.694378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.694378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758843 (E_RNA) where: Base-Base interactions energy: -376.971 where: short stacking energy: -140.666 Base-Backbone interact. energy: 2.146 local terms energy: -137.942072 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -501.257993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.257993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.168899 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -128.221 Base-Backbone interact. energy: -0.740 local terms energy: -137.523211 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.911 (S_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: 96 Temperature: 1.200000 Total energy: -489.934992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.934992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353836 (E_RNA) where: Base-Base interactions energy: -349.099 where: short stacking energy: -128.059 Base-Backbone interact. energy: 0.915 local terms energy: -143.169436 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -478.858622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.858622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.307860 (E_RNA) where: Base-Base interactions energy: -345.856 where: short stacking energy: -115.048 Base-Backbone interact. energy: -0.296 local terms energy: -136.442590 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -307.079613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.079613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.427086 (E_RNA) where: Base-Base interactions energy: -224.988 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.063 local terms energy: -96.375741 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -362.001382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.001382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.412617 (E_RNA) where: Base-Base interactions energy: -275.635 where: short stacking energy: -98.015 Base-Backbone interact. energy: 0.210 local terms energy: -107.988037 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 21.411 (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: 97 Temperature: 0.900000 Total energy: -587.053529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533950 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.002 local terms energy: -171.612348 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -576.560158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.560158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916643 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.001 local terms energy: -163.502845 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -518.725572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.111628 (E_RNA) where: Base-Base interactions energy: -374.536 where: short stacking energy: -136.325 Base-Backbone interact. energy: 0.392 local terms energy: -144.967279 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -511.335473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.335473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378783 (E_RNA) where: Base-Base interactions energy: -369.452 where: short stacking energy: -130.128 Base-Backbone interact. energy: 0.995 local terms energy: -145.535259 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -499.968725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.200738 (E_RNA) where: Base-Base interactions energy: -357.452 where: short stacking energy: -124.950 Base-Backbone interact. energy: 1.180 local terms energy: -146.928472 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 3.232 (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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -489.569278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.569278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.371989 (E_RNA) where: Base-Base interactions energy: -344.229 where: short stacking energy: -129.504 Base-Backbone interact. energy: 0.905 local terms energy: -148.047329 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 1.803 (S_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: 97 Temperature: 1.200000 Total energy: -486.291371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.291371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.769570 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -131.687 Base-Backbone interact. energy: 3.885 local terms energy: -128.383897 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 1.478 (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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -481.102533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.032907 (E_RNA) where: Base-Base interactions energy: -352.725 where: short stacking energy: -132.317 Base-Backbone interact. energy: -0.519 local terms energy: -129.789079 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 1.930 (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: 97 Temperature: 1.300000 Total energy: -301.221627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.221627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.329264 (E_RNA) where: Base-Base interactions energy: -219.652 where: short stacking energy: -73.901 Base-Backbone interact. energy: 4.462 local terms energy: -100.139210 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 14.108 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -371.213069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901889 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -106.507 Base-Backbone interact. energy: 3.689 local terms energy: -98.954085 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -28.639 Dist. restrs. and SS energy: 19.689 (S_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: 98 Temperature: 0.900000 Total energy: -574.365467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707990 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.001 local terms energy: -160.227521 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -571.508734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.508734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028148 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.038172 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.155 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -534.762496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.762496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503987 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -144.521 Base-Backbone interact. energy: 2.236 local terms energy: -141.597297 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -514.316948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.025639 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -131.621 Base-Backbone interact. energy: -0.478 local terms energy: -145.411581 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -510.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.290629 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.810 local terms energy: -142.936850 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 3.993 (S_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: 98 Temperature: 1.150000 Total energy: -484.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.142146 (E_RNA) where: Base-Base interactions energy: -354.550 where: short stacking energy: -125.340 Base-Backbone interact. energy: 0.394 local terms energy: -132.986133 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -485.903468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.903468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.737743 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -125.594 Base-Backbone interact. energy: 0.134 local terms energy: -136.696447 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. 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: -472.098632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.098632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.201748 (E_RNA) where: Base-Base interactions energy: -341.062 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.019 local terms energy: -134.167729 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -382.305356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.305356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.067921 (E_RNA) where: Base-Base interactions energy: -281.708 where: short stacking energy: -104.299 Base-Backbone interact. energy: 0.335 local terms energy: -119.695116 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 18.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -295.440582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.440582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.728918 (E_RNA) where: Base-Base interactions energy: -226.965 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.229 local terms energy: -80.534831 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -574.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.319264 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.002 local terms energy: -154.602004 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.977 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -570.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896515 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.428 local terms energy: -162.853940 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -522.252202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902204 (E_RNA) where: Base-Base interactions energy: -369.714 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.673 local terms energy: -152.514985 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -41.652 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: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -496.954759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900064 (E_RNA) where: Base-Base interactions energy: -352.570 where: short stacking energy: -130.232 Base-Backbone interact. energy: -1.853 local terms energy: -143.476650 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -39.313 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -507.401481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.401481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407638 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -137.047 Base-Backbone interact. energy: 1.501 local terms energy: -132.753225 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -487.353894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.635542 (E_RNA) where: Base-Base interactions energy: -366.375 where: short stacking energy: -126.426 Base-Backbone interact. energy: 4.309 local terms energy: -125.569551 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -40.906 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -475.015792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.015792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.327796 (E_RNA) where: Base-Base interactions energy: -345.930 where: short stacking energy: -124.424 Base-Backbone interact. energy: 0.031 local terms energy: -131.428110 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 2.312 (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: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -471.884414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.336213 (E_RNA) where: Base-Base interactions energy: -344.040 where: short stacking energy: -119.728 Base-Backbone interact. energy: 0.625 local terms energy: -129.921524 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -342.466152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.466152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.707276 (E_RNA) where: Base-Base interactions energy: -232.614 where: short stacking energy: -85.288 Base-Backbone interact. energy: -0.800 local terms energy: -119.292674 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -290.128361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.128361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.482774 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -70.623 Base-Backbone interact. energy: -0.501 local terms energy: -99.385894 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 21.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -572.809694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.809694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.926595 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.004 local terms energy: -158.473662 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.272 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -577.034412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.113092 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.004 local terms energy: -167.521756 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -524.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593425 (E_RNA) where: Base-Base interactions energy: -372.368 where: short stacking energy: -137.182 Base-Backbone interact. energy: -1.703 local terms energy: -151.522204 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -36.909 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -517.975251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.967240 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -133.971 Base-Backbone interact. energy: 1.425 local terms energy: -138.765234 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.992 (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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -516.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899270 (E_RNA) where: Base-Base interactions energy: -375.605 where: short stacking energy: -136.566 Base-Backbone interact. energy: 0.245 local terms energy: -141.539739 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -494.017158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.017158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.738087 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -128.274 Base-Backbone interact. energy: 0.293 local terms energy: -131.225151 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -38.722 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -509.229007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.229007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107285 (E_RNA) where: Base-Base interactions energy: -379.170 where: short stacking energy: -135.161 Base-Backbone interact. energy: -0.658 local terms energy: -131.279412 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -467.385972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.385972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.151625 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -123.279 Base-Backbone interact. energy: -1.473 local terms energy: -137.925671 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 3.766 (S_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: -375.438398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.438398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393296 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -92.745 Base-Backbone interact. energy: -0.624 local terms energy: -123.701271 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -29.001 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -306.764569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.764569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538850 (E_RNA) where: Base-Base interactions energy: -218.635 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.034 local terms energy: -99.870285 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 11.774 (S_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: 101 Temperature: 0.900000 Total energy: -574.967561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.258304 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.002 local terms energy: -161.322346 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.467 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -565.902290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037701 (E_RNA) where: Base-Base interactions energy: -409.200 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.000 local terms energy: -156.837409 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -523.023872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.023872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419627 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -126.575 Base-Backbone interact. energy: -1.663 local terms energy: -150.564007 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.855 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: 101 Temperature: 1.050000 Total energy: -511.959249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.607841 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -135.657 Base-Backbone interact. energy: 0.038 local terms energy: -141.659910 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -504.652237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148820 (E_RNA) where: Base-Base interactions energy: -365.261 where: short stacking energy: -123.079 Base-Backbone interact. energy: -1.030 local terms energy: -138.857343 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -495.264965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.264965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.143132 (E_RNA) where: Base-Base interactions energy: -360.517 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.793 local terms energy: -134.832917 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -482.862856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.862856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.420813 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -123.114 Base-Backbone interact. energy: -0.032 local terms energy: -124.781812 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -36.278 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -466.255776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.255776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.589926 (E_RNA) where: Base-Base interactions energy: -343.318 where: short stacking energy: -126.873 Base-Backbone interact. energy: 0.377 local terms energy: -125.078383 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -391.108310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.673493 (E_RNA) where: Base-Base interactions energy: -269.735 where: short stacking energy: -95.557 Base-Backbone interact. energy: -1.261 local terms energy: -129.676646 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 9.565 (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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -281.721716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.721716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.025831 (E_RNA) where: Base-Base interactions energy: -214.967 where: short stacking energy: -79.713 Base-Backbone interact. energy: 0.275 local terms energy: -82.333371 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -574.780504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085333 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.002 local terms energy: -170.748267 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.829 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -575.841684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924728 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.290 local terms energy: -163.309914 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -526.770087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.770087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.216554 (E_RNA) where: Base-Base interactions energy: -370.945 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.559 local terms energy: -155.712740 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -505.315490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765882 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.471 local terms energy: -140.171738 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -513.351352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.351352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039364 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -143.354 Base-Backbone interact. energy: 1.553 local terms energy: -132.255127 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -41.611 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -491.441787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.441787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.695562 (E_RNA) where: Base-Base interactions energy: -349.932 where: short stacking energy: -123.538 Base-Backbone interact. energy: -0.125 local terms energy: -144.552369 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -484.761546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.761546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677779 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -128.307 Base-Backbone interact. energy: -0.932 local terms energy: -124.952198 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.375 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -470.751181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.751181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681555 (E_RNA) where: Base-Base interactions energy: -345.957 where: short stacking energy: -125.991 Base-Backbone interact. energy: 2.160 local terms energy: -128.885230 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.930 (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: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -392.531983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.141855 (E_RNA) where: Base-Base interactions energy: -286.197 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.955 local terms energy: -113.273703 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -313.228935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246141 (E_RNA) where: Base-Base interactions energy: -231.771 where: short stacking energy: -77.220 Base-Backbone interact. energy: -1.351 local terms energy: -88.124338 where: bonds (distance) C4'-P energy: -11.418 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -579.851718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989487 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.240 local terms energy: -169.842808 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -50.127 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: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -574.987120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535738 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.041 local terms energy: -165.358707 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.213 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: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -525.756906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235112 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -133.861 Base-Backbone interact. energy: 3.416 local terms energy: -153.830759 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -40.529 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -524.701463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.701463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.095599 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -141.610 Base-Backbone interact. energy: 2.055 local terms energy: -146.519215 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -514.745920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738508 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.296 local terms energy: -139.935157 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -500.695949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.979507 (E_RNA) where: Base-Base interactions energy: -368.301 where: short stacking energy: -136.302 Base-Backbone interact. energy: -1.218 local terms energy: -132.460568 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -475.512647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.512647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169135 (E_RNA) where: Base-Base interactions energy: -350.820 where: short stacking energy: -124.706 Base-Backbone interact. energy: 1.861 local terms energy: -129.210268 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -37.627 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -468.884769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.884769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.257903 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -121.297 Base-Backbone interact. energy: 1.544 local terms energy: -124.970055 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -376.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.149294 (E_RNA) where: Base-Base interactions energy: -272.164 where: short stacking energy: -90.002 Base-Backbone interact. energy: -1.648 local terms energy: -109.336670 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -331.324862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.324862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.373509 (E_RNA) where: Base-Base interactions energy: -234.109 where: short stacking energy: -82.764 Base-Backbone interact. energy: 3.015 local terms energy: -111.280264 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -569.477194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.477194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.943079 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.615536 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -50.375 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: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -569.174909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.906603 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.001 local terms energy: -157.401518 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -521.883041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.883041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.825598 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -137.556 Base-Backbone interact. energy: 2.394 local terms energy: -148.411592 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -515.583527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.583527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.193473 (E_RNA) where: Base-Base interactions energy: -372.544 where: short stacking energy: -129.160 Base-Backbone interact. energy: -1.051 local terms energy: -142.598311 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -38.335 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -524.429079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.429079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242712 (E_RNA) where: Base-Base interactions energy: -377.880 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.361 local terms energy: -147.002022 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -486.161227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.783162 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -128.167 Base-Backbone interact. energy: 0.047 local terms energy: -135.218665 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -474.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252753 (E_RNA) where: Base-Base interactions energy: -352.780 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.037 local terms energy: -125.435566 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -470.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.947339 (E_RNA) where: Base-Base interactions energy: -338.775 where: short stacking energy: -115.625 Base-Backbone interact. energy: 0.144 local terms energy: -132.315660 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -375.480856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.480856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.907195 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -84.212 Base-Backbone interact. energy: 0.121 local terms energy: -119.022131 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 9.426 (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: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -342.262252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.262252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797948 (E_RNA) where: Base-Base interactions energy: -235.222 where: short stacking energy: -78.479 Base-Backbone interact. energy: 0.048 local terms energy: -114.623148 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 7.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -567.177056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365834 (E_RNA) where: Base-Base interactions energy: -410.678 where: short stacking energy: -161.360 Base-Backbone interact. energy: -0.002 local terms energy: -156.686372 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.596 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -569.063185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.063185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093663 (E_RNA) where: Base-Base interactions energy: -410.363 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.008 local terms energy: -158.722045 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -522.627944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916945 (E_RNA) where: Base-Base interactions energy: -383.232 where: short stacking energy: -135.319 Base-Backbone interact. energy: -1.155 local terms energy: -138.530158 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -39.303 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -524.718740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.057910 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -140.214 Base-Backbone interact. energy: 0.668 local terms energy: -138.670714 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -515.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.078340 (E_RNA) where: Base-Base interactions energy: -382.815 where: short stacking energy: -142.004 Base-Backbone interact. energy: 0.992 local terms energy: -134.612702 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.341 (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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -476.277956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.277956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.374421 (E_RNA) where: Base-Base interactions energy: -340.537 where: short stacking energy: -127.122 Base-Backbone interact. energy: 3.626 local terms energy: -145.464007 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 6.096 (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: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -477.740332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.740332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.453122 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.047 local terms energy: -121.312355 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -475.405037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.246279 (E_RNA) where: Base-Base interactions energy: -348.760 where: short stacking energy: -115.271 Base-Backbone interact. energy: 1.804 local terms energy: -129.290612 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -378.928768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.928768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388495 (E_RNA) where: Base-Base interactions energy: -284.107 where: short stacking energy: -90.127 Base-Backbone interact. energy: 0.930 local terms energy: -101.211926 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -343.413755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.413755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.855119 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -96.892 Base-Backbone interact. energy: 0.525 local terms energy: -110.194831 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 11.441 (S_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: 106 Temperature: 0.900000 Total energy: -577.865729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356084 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.000 local terms energy: -167.931205 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -49.252 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -572.122183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.122183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613215 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.041 local terms energy: -165.536293 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -52.444 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -524.444479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672898 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -138.962 Base-Backbone interact. energy: 0.221 local terms energy: -149.735823 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -507.185728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368863 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.707 local terms energy: -144.723366 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.050 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: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -510.618065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.618065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440200 (E_RNA) where: Base-Base interactions energy: -369.024 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.542 local terms energy: -141.874630 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -478.397232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.626205 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -122.484 Base-Backbone interact. energy: 2.502 local terms energy: -120.679642 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -35.709 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -484.421622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.421622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020225 (E_RNA) where: Base-Base interactions energy: -348.982 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.503 local terms energy: -137.535514 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -473.833562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.767797 (E_RNA) where: Base-Base interactions energy: -354.824 where: short stacking energy: -131.376 Base-Backbone interact. energy: -0.593 local terms energy: -124.350994 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 5.934 (S_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: 106 Temperature: 1.300000 Total energy: -375.504307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.504307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185786 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -97.381 Base-Backbone interact. energy: -0.987 local terms energy: -111.323226 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 6.681 (S_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: 106 Temperature: 1.350000 Total energy: -337.831542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.831542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.232581 (E_RNA) where: Base-Base interactions energy: -264.126 where: short stacking energy: -97.864 Base-Backbone interact. energy: 0.385 local terms energy: -84.491738 where: bonds (distance) C4'-P energy: -8.963 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 10.401 (S_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: 107 Temperature: 0.900000 Total energy: -565.450007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.528166 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.130 local terms energy: -160.345767 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -565.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952078 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.002 local terms energy: -153.647484 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -521.959551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705033 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -139.024 Base-Backbone interact. energy: -0.751 local terms energy: -147.566377 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -42.899 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: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -513.462557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.462557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.745673 (E_RNA) where: Base-Base interactions energy: -371.394 where: short stacking energy: -138.001 Base-Backbone interact. energy: -0.179 local terms energy: -144.172981 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -503.079216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.079216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.164553 (E_RNA) where: Base-Base interactions energy: -362.691 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.747 local terms energy: -140.726862 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -488.244377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.244377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610081 (E_RNA) where: Base-Base interactions energy: -360.734 where: short stacking energy: -131.437 Base-Backbone interact. energy: 0.617 local terms energy: -129.492506 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 1.366 (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: 107 Temperature: 1.200000 Total energy: -494.219158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080638 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.200 local terms energy: -145.615377 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.861 (S_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: 107 Temperature: 1.250000 Total energy: -488.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.273176 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -135.483 Base-Backbone interact. energy: 3.549 local terms energy: -129.571439 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -381.248600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.248600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.627305 (E_RNA) where: Base-Base interactions energy: -289.104 where: short stacking energy: -98.763 Base-Backbone interact. energy: -1.297 local terms energy: -95.227225 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 4.379 (S_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: 107 Temperature: 1.350000 Total energy: -370.316060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.186082 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.078 local terms energy: -115.116218 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -579.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.375884 (E_RNA) where: Base-Base interactions energy: -417.004 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.008 local terms energy: -163.363685 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -575.796445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.917479 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.001 local terms energy: -163.371075 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -512.718704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.203388 (E_RNA) where: Base-Base interactions energy: -369.067 where: short stacking energy: -135.887 Base-Backbone interact. energy: -1.083 local terms energy: -144.053580 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -520.473495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.473495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.041752 (E_RNA) where: Base-Base interactions energy: -385.652 where: short stacking energy: -135.282 Base-Backbone interact. energy: 0.714 local terms energy: -138.103843 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -502.286624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.286624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471313 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -130.485 Base-Backbone interact. energy: 1.121 local terms energy: -135.880356 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 1.185 (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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -501.268259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.268259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.269243 (E_RNA) where: Base-Base interactions energy: -359.862 where: short stacking energy: -131.791 Base-Backbone interact. energy: -0.937 local terms energy: -141.470481 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -477.711175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.711175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729396 (E_RNA) where: Base-Base interactions energy: -351.000 where: short stacking energy: -131.866 Base-Backbone interact. energy: -0.946 local terms energy: -127.064229 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -475.698687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.698687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.216662 (E_RNA) where: Base-Base interactions energy: -357.393 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.092 local terms energy: -118.731748 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -38.185 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -406.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.586951 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -109.023 Base-Backbone interact. energy: 2.427 local terms energy: -106.904268 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -352.557972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.557972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203577 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -79.375 Base-Backbone interact. energy: -1.451 local terms energy: -114.574825 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 8.646 (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: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -574.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.217533 (E_RNA) where: Base-Base interactions energy: -410.607 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.002 local terms energy: -164.608501 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -570.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578308 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.001 local terms energy: -156.942728 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -49.134 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -512.646515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.646515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.327624 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -136.113 Base-Backbone interact. energy: 0.808 local terms energy: -143.721068 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -512.421108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.934264 (E_RNA) where: Base-Base interactions energy: -364.193 where: short stacking energy: -128.808 Base-Backbone interact. energy: 1.671 local terms energy: -152.412497 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -499.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.540052 (E_RNA) where: Base-Base interactions energy: -365.562 where: short stacking energy: -137.949 Base-Backbone interact. energy: -0.179 local terms energy: -137.798904 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -495.082789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.082789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577195 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.335 local terms energy: -135.944697 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -488.100481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140500 (E_RNA) where: Base-Base interactions energy: -362.159 where: short stacking energy: -139.270 Base-Backbone interact. energy: -0.462 local terms energy: -128.519781 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -460.626395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.626395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.980860 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -122.774 Base-Backbone interact. energy: 1.608 local terms energy: -123.195271 where: bonds (distance) C4'-P energy: -12.066 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -404.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.864687 (E_RNA) where: Base-Base interactions energy: -292.329 where: short stacking energy: -95.757 Base-Backbone interact. energy: 0.688 local terms energy: -118.223284 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -355.038094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.038094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703212 (E_RNA) where: Base-Base interactions energy: -268.808 where: short stacking energy: -91.771 Base-Backbone interact. energy: 1.189 local terms energy: -104.084836 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -21.751 Dist. restrs. and SS energy: 16.665 (S_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: 110 Temperature: 0.900000 Total energy: -580.335144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.726391 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.011 local terms energy: -168.278332 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.856 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -560.364783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.120151 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.006 local terms energy: -152.810757 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -517.611719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.611719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456979 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -135.408 Base-Backbone interact. energy: -2.700 local terms energy: -145.826636 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -521.927350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.155782 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -135.355 Base-Backbone interact. energy: -0.293 local terms energy: -150.342471 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.228 (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: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -501.989151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.949403 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -139.857 Base-Backbone interact. energy: -1.112 local terms energy: -131.884513 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -492.420451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.420451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235959 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -131.661 Base-Backbone interact. energy: 0.929 local terms energy: -136.754999 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -495.326817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.863427 (E_RNA) where: Base-Base interactions energy: -364.154 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.551 local terms energy: -132.158276 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -473.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951177 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -133.250 Base-Backbone interact. energy: 0.913 local terms energy: -124.565056 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 2.784 (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: 110 Temperature: 1.300000 Total energy: -407.877983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.877983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.175189 (E_RNA) where: Base-Base interactions energy: -301.566 where: short stacking energy: -99.863 Base-Backbone interact. energy: -0.538 local terms energy: -110.071677 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -312.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472366 (E_RNA) where: Base-Base interactions energy: -216.340 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.666 local terms energy: -111.465385 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -575.175900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561714 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.156 local terms energy: -167.155750 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -569.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551879 (E_RNA) where: Base-Base interactions energy: -407.972 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.130 local terms energy: -162.450172 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.711 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -530.109588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677642 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.969 local terms energy: -149.345261 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -502.086632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.086632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.999256 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -133.070 Base-Backbone interact. energy: -0.117 local terms energy: -140.302584 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.450 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: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -510.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736427 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.693 local terms energy: -143.586628 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -485.181485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.181485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.094228 (E_RNA) where: Base-Base interactions energy: -354.041 where: short stacking energy: -129.110 Base-Backbone interact. energy: -1.208 local terms energy: -130.845100 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.530 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -485.003335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.003335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645040 (E_RNA) where: Base-Base interactions energy: -353.148 where: short stacking energy: -124.501 Base-Backbone interact. energy: 0.337 local terms energy: -134.923514 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -477.409830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.409830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.140794 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.370 local terms energy: -126.842647 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -36.780 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -371.414704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.414704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360710 (E_RNA) where: Base-Base interactions energy: -255.313 where: short stacking energy: -82.550 Base-Backbone interact. energy: 0.793 local terms energy: -124.840844 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 7.946 (S_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: 111 Temperature: 1.350000 Total energy: -316.243283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.243283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.611514 (E_RNA) where: Base-Base interactions energy: -230.801 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.308 local terms energy: -101.501799 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 16.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -579.751773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.751773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063767 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -158.671 Base-Backbone interact. energy: -0.000 local terms energy: -166.882252 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -52.354 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: 112 Temperature: 0.950000 Total energy: -567.439997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.987368 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.183 local terms energy: -160.283707 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.484 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -515.383998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.383998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.859552 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -136.657 Base-Backbone interact. energy: 0.181 local terms energy: -141.533122 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -37.829 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -520.243799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717649 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.515 local terms energy: -139.736357 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -504.965859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.965859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546265 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -130.380 Base-Backbone interact. energy: -1.597 local terms energy: -143.838600 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -509.285825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.285825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512746 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -132.892 Base-Backbone interact. energy: -1.040 local terms energy: -141.613650 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -41.572 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: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -481.727020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.727020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821416 (E_RNA) where: Base-Base interactions energy: -348.176 where: short stacking energy: -129.575 Base-Backbone interact. energy: 0.628 local terms energy: -137.469343 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -445.696697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.696697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.835106 (E_RNA) where: Base-Base interactions energy: -329.286 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.388 local terms energy: -118.161423 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -374.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906919 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -102.358 Base-Backbone interact. energy: 0.481 local terms energy: -111.935529 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -23.507 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -347.896904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.896904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.356280 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.100 local terms energy: -109.557788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -565.612970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.313362 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.010 local terms energy: -163.169172 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -51.144 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -563.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.670619 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.595 local terms energy: -159.406765 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.287 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -512.945647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809807 (E_RNA) where: Base-Base interactions energy: -369.926 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.124 local terms energy: -143.900172 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -524.262617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277355 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.603 local terms energy: -142.784001 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -524.886287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.886287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.192032 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -136.649 Base-Backbone interact. energy: 0.308 local terms energy: -148.677401 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -500.502343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.502343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000683 (E_RNA) where: Base-Base interactions energy: -369.561 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.859 local terms energy: -132.580952 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -496.639292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.639292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775802 (E_RNA) where: Base-Base interactions energy: -358.637 where: short stacking energy: -133.598 Base-Backbone interact. energy: -1.033 local terms energy: -140.434410 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -384.365530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.365530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604729 (E_RNA) where: Base-Base interactions energy: -279.045 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.398 local terms energy: -109.162326 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -20.893 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -447.171224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.171224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.257528 (E_RNA) where: Base-Base interactions energy: -329.243 where: short stacking energy: -112.410 Base-Backbone interact. energy: -0.123 local terms energy: -119.891923 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -357.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065888 (E_RNA) where: Base-Base interactions energy: -272.770 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.222 local terms energy: -95.073975 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -569.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348528 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.001 local terms energy: -155.945557 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -558.347428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.347428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918053 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -154.989 Base-Backbone interact. energy: -0.042 local terms energy: -150.899123 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -49.045 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: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -513.131145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.131145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.847874 (E_RNA) where: Base-Base interactions energy: -362.601 where: short stacking energy: -132.808 Base-Backbone interact. energy: 0.861 local terms energy: -153.108111 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -518.396070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.396070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.767885 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.680 local terms energy: -139.404683 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -498.015249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.015249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145532 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.827 local terms energy: -132.599569 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -497.342943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.665744 (E_RNA) where: Base-Base interactions energy: -350.618 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.670 local terms energy: -147.378002 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 1.323 (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: 114 Temperature: 1.200000 Total energy: -487.983202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.983202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044120 (E_RNA) where: Base-Base interactions energy: -350.922 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.342 local terms energy: -137.780115 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -379.494550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.494550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.267447 (E_RNA) where: Base-Base interactions energy: -273.748 where: short stacking energy: -92.720 Base-Backbone interact. energy: 1.841 local terms energy: -111.360436 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -433.350032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.118340 (E_RNA) where: Base-Base interactions energy: -317.599 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.039 local terms energy: -117.479668 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 1.768 (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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -316.512613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.512613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994107 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -86.156 Base-Backbone interact. energy: -1.980 local terms energy: -98.015282 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 14.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -573.291364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.291364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192626 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.006 local terms energy: -161.877637 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -559.852180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967309 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.002 local terms energy: -157.295732 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -533.020633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.615888 (E_RNA) where: Base-Base interactions energy: -393.445 where: short stacking energy: -142.104 Base-Backbone interact. energy: 3.205 local terms energy: -143.375931 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -37.705 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: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -512.366313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.366313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.756278 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -137.757 Base-Backbone interact. energy: 1.105 local terms energy: -143.666714 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 3.390 (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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -504.045611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.045611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194611 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -133.873 Base-Backbone interact. energy: 1.016 local terms energy: -139.678466 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -497.392200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.392200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.983274 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -129.262 Base-Backbone interact. energy: -0.712 local terms energy: -137.163346 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 1.591 (S_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: 115 Temperature: 1.200000 Total energy: -495.226674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.531518 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -124.271 Base-Backbone interact. energy: -0.223 local terms energy: -133.287188 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 3.305 (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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -455.449114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.555398 (E_RNA) where: Base-Base interactions energy: -330.048 where: short stacking energy: -112.083 Base-Backbone interact. energy: -0.246 local terms energy: -126.261923 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -32.542 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: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -416.105536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.105536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.464030 (E_RNA) where: Base-Base interactions energy: -316.851 where: short stacking energy: -110.695 Base-Backbone interact. energy: 0.996 local terms energy: -107.608906 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 7.358 (S_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: 115 Temperature: 1.350000 Total energy: -297.885412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.879189 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.299 local terms energy: -104.846312 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 17.994 (S_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: 116 Temperature: 0.900000 Total energy: -580.229504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.229504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.568791 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.502 local terms energy: -167.472504 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -564.745933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905331 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.260296 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -518.716330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711798 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -132.477 Base-Backbone interact. energy: 0.126 local terms energy: -149.067860 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 2.995 (S_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: 116 Temperature: 1.050000 Total energy: -511.791570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.791570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522296 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.047 local terms energy: -141.887871 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -40.253 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -498.231507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.231507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225859 (E_RNA) where: Base-Base interactions energy: -363.111 where: short stacking energy: -131.779 Base-Backbone interact. energy: -0.301 local terms energy: -137.184975 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -494.492966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.959369 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -138.802 Base-Backbone interact. energy: 1.329 local terms energy: -134.072381 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.802 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -481.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.449362 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -128.137 Base-Backbone interact. energy: 0.446 local terms energy: -136.769773 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -493.679917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701093 (E_RNA) where: Base-Base interactions energy: -362.938 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.492 local terms energy: -130.271610 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -388.531006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.173949 (E_RNA) where: Base-Base interactions energy: -289.509 where: short stacking energy: -96.705 Base-Backbone interact. energy: 2.275 local terms energy: -104.939462 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 3.643 (S_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: -320.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.737919 (E_RNA) where: Base-Base interactions energy: -261.600 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.773 local terms energy: -69.365514 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -573.809521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.809521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329719 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.002 local terms energy: -161.677264 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -571.907939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.354069 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.000 local terms energy: -160.613121 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -527.737173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.482809 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -137.439 Base-Backbone interact. energy: 0.393 local terms energy: -151.214376 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -509.620978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270316 (E_RNA) where: Base-Base interactions energy: -381.081 where: short stacking energy: -135.831 Base-Backbone interact. energy: 0.003 local terms energy: -131.990041 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -501.521807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.467640 (E_RNA) where: Base-Base interactions energy: -363.773 where: short stacking energy: -137.236 Base-Backbone interact. energy: 0.148 local terms energy: -141.425418 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -500.843271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.843271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.343352 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -131.756 Base-Backbone interact. energy: 3.485 local terms energy: -145.171085 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -484.710523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.710523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.773042 (E_RNA) where: Base-Base interactions energy: -358.362 where: short stacking energy: -130.007 Base-Backbone interact. energy: -0.430 local terms energy: -130.980392 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -474.044364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.044364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.782572 (E_RNA) where: Base-Base interactions energy: -336.799 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.010 local terms energy: -140.973729 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 3.738 (S_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: 117 Temperature: 1.300000 Total energy: -364.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.195594 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -88.757 Base-Backbone interact. energy: 0.828 local terms energy: -105.745302 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 4.317 (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: 117 Temperature: 1.350000 Total energy: -317.112468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.112468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.472930 (E_RNA) where: Base-Base interactions energy: -244.796 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.446 local terms energy: -88.230720 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 16.360 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -571.962170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.116430 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.000 local terms energy: -158.005697 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.558 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: 118 Temperature: 0.950000 Total energy: -574.225385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.484324 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.000 local terms energy: -164.918375 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -515.047517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.047517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.373912 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -132.498 Base-Backbone interact. energy: -1.212 local terms energy: -148.686572 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -513.558841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.862754 (E_RNA) where: Base-Base interactions energy: -379.911 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.562 local terms energy: -134.389079 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 1.304 (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: 4 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -499.888852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.888852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781725 (E_RNA) where: Base-Base interactions energy: -359.913 where: short stacking energy: -134.056 Base-Backbone interact. energy: 1.449 local terms energy: -142.332212 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -486.630886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.630886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.720519 (E_RNA) where: Base-Base interactions energy: -354.189 where: short stacking energy: -126.388 Base-Backbone interact. energy: 1.667 local terms energy: -136.197892 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -484.601261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907616 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -131.913 Base-Backbone interact. energy: 0.047 local terms energy: -135.903653 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 7.306 (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: 118 Temperature: 1.250000 Total energy: -481.247553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.247553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.876277 (E_RNA) where: Base-Base interactions energy: -353.685 where: short stacking energy: -128.816 Base-Backbone interact. energy: 0.963 local terms energy: -130.154165 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.629 (S_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: 118 Temperature: 1.300000 Total energy: -380.976212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.976212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.986449 (E_RNA) where: Base-Base interactions energy: -281.506 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.303 local terms energy: -106.177661 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -327.842822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.839003 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -95.597 Base-Backbone interact. energy: 0.319 local terms energy: -113.080806 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 24.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -573.362804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729319 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -163.867323 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -51.372 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -572.407540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.488503 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.000 local terms energy: -163.129041 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -528.379677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.379677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.322343 (E_RNA) where: Base-Base interactions energy: -380.680 where: short stacking energy: -145.100 Base-Backbone interact. energy: -1.611 local terms energy: -147.032048 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -516.770035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.719744 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -140.440 Base-Backbone interact. energy: 1.565 local terms energy: -146.049611 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.950 (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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -526.315324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901795 (E_RNA) where: Base-Base interactions energy: -377.228 where: short stacking energy: -138.192 Base-Backbone interact. energy: -0.875 local terms energy: -148.798518 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -499.799390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.799390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.704129 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -124.236 Base-Backbone interact. energy: -1.243 local terms energy: -139.210096 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -38.745 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -489.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.986023 (E_RNA) where: Base-Base interactions energy: -352.348 where: short stacking energy: -118.238 Base-Backbone interact. energy: -1.011 local terms energy: -139.627472 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -487.780802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225461 (E_RNA) where: Base-Base interactions energy: -355.030 where: short stacking energy: -132.769 Base-Backbone interact. energy: -0.103 local terms energy: -135.093221 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 2.445 (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: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -385.449291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252041 (E_RNA) where: Base-Base interactions energy: -283.224 where: short stacking energy: -101.290 Base-Backbone interact. energy: 0.450 local terms energy: -109.478696 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 6.803 (S_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: 119 Temperature: 1.350000 Total energy: -327.255040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.255040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.809356 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -74.222 Base-Backbone interact. energy: 1.079 local terms energy: -98.341975 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -577.751795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.751795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.021558 (E_RNA) where: Base-Base interactions energy: -411.422 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.001 local terms energy: -166.599322 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -568.339819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.879377 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.001 local terms energy: -156.587849 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.194 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -519.627807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.627807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.065023 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -134.086 Base-Backbone interact. energy: -0.665 local terms energy: -148.246076 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 1.437 (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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -513.820336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.820336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.514806 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -131.053 Base-Backbone interact. energy: -1.459 local terms energy: -149.438219 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.126 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -502.305011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925849 (E_RNA) where: Base-Base interactions energy: -356.895 where: short stacking energy: -125.612 Base-Backbone interact. energy: 2.338 local terms energy: -148.369145 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.713 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: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -492.765842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.765842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.417872 (E_RNA) where: Base-Base interactions energy: -354.869 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.139 local terms energy: -144.410111 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 6.652 (S_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: 120 Temperature: 1.200000 Total energy: -502.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784367 (E_RNA) where: Base-Base interactions energy: -377.865 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.716 local terms energy: -125.203197 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -480.197589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.197589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.174061 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -127.036 Base-Backbone interact. energy: 1.887 local terms energy: -123.243141 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.976 (S_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: 120 Temperature: 1.300000 Total energy: -360.308845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.308845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082305 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -82.926 Base-Backbone interact. energy: 0.354 local terms energy: -93.165879 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 3.773 (S_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: 120 Temperature: 1.350000 Total energy: -317.633793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.633793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.214864 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.237 local terms energy: -103.824486 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -577.389756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575231 (E_RNA) where: Base-Base interactions energy: -412.951 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.412 local terms energy: -164.213088 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.157 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -579.542911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.629263 (E_RNA) where: Base-Base interactions energy: -413.734 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.002 local terms energy: -165.893546 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.455 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -519.691141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.691141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055681 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.922 local terms energy: -148.089078 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -38.712 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: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -510.077027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.498958 (E_RNA) where: Base-Base interactions energy: -375.615 where: short stacking energy: -133.299 Base-Backbone interact. energy: -0.880 local terms energy: -134.003767 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -506.392323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.392323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961379 (E_RNA) where: Base-Base interactions energy: -376.415 where: short stacking energy: -134.101 Base-Backbone interact. energy: -1.127 local terms energy: -131.359721 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -517.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998409 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -144.633 Base-Backbone interact. energy: 1.567 local terms energy: -132.083559 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -473.075129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.075129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.987044 (E_RNA) where: Base-Base interactions energy: -348.895 where: short stacking energy: -124.979 Base-Backbone interact. energy: 0.663 local terms energy: -128.755115 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -470.246746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493417 (E_RNA) where: Base-Base interactions energy: -349.918 where: short stacking energy: -125.834 Base-Backbone interact. energy: 1.937 local terms energy: -123.511901 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.606 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: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -368.974242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.974242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397114 (E_RNA) where: Base-Base interactions energy: -280.325 where: short stacking energy: -93.815 Base-Backbone interact. energy: -0.990 local terms energy: -93.082959 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -375.054330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.054330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.733123 (E_RNA) where: Base-Base interactions energy: -271.708 where: short stacking energy: -94.429 Base-Backbone interact. energy: 2.631 local terms energy: -114.656096 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 8.679 (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: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -572.684495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788019 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.128 local terms energy: -158.850790 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -566.864731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144827 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.013 local terms energy: -157.778881 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -48.342 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: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -528.674375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.674375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.943235 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -138.092 Base-Backbone interact. energy: -1.359 local terms energy: -146.964266 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -515.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.520972 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -141.926 Base-Backbone interact. energy: -1.545 local terms energy: -139.385792 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -512.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.078005 (E_RNA) where: Base-Base interactions energy: -379.248 where: short stacking energy: -142.716 Base-Backbone interact. energy: -0.117 local terms energy: -133.713401 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -43.206 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -506.752273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.752273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.052860 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.067 local terms energy: -131.103776 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -481.341642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.341642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903342 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -127.367 Base-Backbone interact. energy: -0.850 local terms energy: -118.744759 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -38.116 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -471.852759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417279 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.521 local terms energy: -124.585491 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 1.565 (S_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: 122 Temperature: 1.300000 Total energy: -365.927643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.374451 (E_RNA) where: Base-Base interactions energy: -262.868 where: short stacking energy: -90.219 Base-Backbone interact. energy: -0.177 local terms energy: -109.330173 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -385.893659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.685078 (E_RNA) where: Base-Base interactions energy: -283.789 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.838 local terms energy: -106.057468 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -20.782 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -567.471083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.471083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811149 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.314 local terms energy: -163.082788 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -572.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859098 (E_RNA) where: Base-Base interactions energy: -406.665 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.002 local terms energy: -166.192164 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -535.027588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770417 (E_RNA) where: Base-Base interactions energy: -383.169 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.418 local terms energy: -153.183945 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 1.743 (S_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: 123 Temperature: 1.050000 Total energy: -537.920875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.920875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.159362 (E_RNA) where: Base-Base interactions energy: -390.766 where: short stacking energy: -146.793 Base-Backbone interact. energy: 0.123 local terms energy: -148.516422 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 1.238 (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: 123 Temperature: 1.100000 Total energy: -513.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367229 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.342 local terms energy: -148.602426 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -38.073 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: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -510.164812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.176374 (E_RNA) where: Base-Base interactions energy: -367.995 where: short stacking energy: -135.954 Base-Backbone interact. energy: -0.284 local terms energy: -142.896540 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -477.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.109247 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -124.571 Base-Backbone interact. energy: -0.838 local terms energy: -126.898851 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 5.602 (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: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -488.294771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231501 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -135.022 Base-Backbone interact. energy: 1.803 local terms energy: -130.450658 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.135 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -372.352785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.352785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.782423 (E_RNA) where: Base-Base interactions energy: -259.942 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.239 local terms energy: -119.601592 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 7.430 (S_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: 123 Temperature: 1.350000 Total energy: -384.084079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.179424 (E_RNA) where: Base-Base interactions energy: -279.529 where: short stacking energy: -97.834 Base-Backbone interact. energy: 0.069 local terms energy: -114.720157 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -572.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514282 (E_RNA) where: Base-Base interactions energy: -403.334 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.084 local terms energy: -169.096141 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.635 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: 124 Temperature: 0.950000 Total energy: -562.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656904 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.002 local terms energy: -152.950651 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -533.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.872915 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.083 local terms energy: -145.010581 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -530.008729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.988855 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.371 local terms energy: -154.866514 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.980 (S_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: 124 Temperature: 1.100000 Total energy: -516.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.806299 (E_RNA) where: Base-Base interactions energy: -370.141 where: short stacking energy: -136.980 Base-Backbone interact. energy: 1.087 local terms energy: -149.752068 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -495.103422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.103422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.200032 (E_RNA) where: Base-Base interactions energy: -358.939 where: short stacking energy: -125.779 Base-Backbone interact. energy: 3.351 local terms energy: -142.611379 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -486.861830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.861830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.929874 (E_RNA) where: Base-Base interactions energy: -356.399 where: short stacking energy: -132.059 Base-Backbone interact. energy: 1.604 local terms energy: -133.134662 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -492.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.078698 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -127.483 Base-Backbone interact. energy: 6.418 local terms energy: -135.593972 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.849 (S_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: 124 Temperature: 1.300000 Total energy: -412.308004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.308004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341849 (E_RNA) where: Base-Base interactions energy: -305.584 where: short stacking energy: -107.525 Base-Backbone interact. energy: -0.544 local terms energy: -114.214038 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -29.231 Dist. restrs. and SS energy: 8.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -357.913562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.913562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.894021 (E_RNA) where: Base-Base interactions energy: -269.444 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.817 local terms energy: -100.633194 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 12.980 (S_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: 125 Temperature: 0.900000 Total energy: -574.489027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.489027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688981 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.001 local terms energy: -163.228911 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -52.331 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: 125 Temperature: 0.950000 Total energy: -559.048464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.048464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.417687 (E_RNA) where: Base-Base interactions energy: -410.567 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.006 local terms energy: -148.844957 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -44.524 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: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -531.788915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.082126 (E_RNA) where: Base-Base interactions energy: -384.855 where: short stacking energy: -137.792 Base-Backbone interact. energy: -0.201 local terms energy: -147.025651 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -44.447 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -522.012771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.012771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328155 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -135.532 Base-Backbone interact. energy: -1.244 local terms energy: -151.206224 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -43.066 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -501.328912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.328912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.324316 (E_RNA) where: Base-Base interactions energy: -369.564 where: short stacking energy: -128.037 Base-Backbone interact. energy: 2.580 local terms energy: -135.340922 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -469.794204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651447 (E_RNA) where: Base-Base interactions energy: -343.559 where: short stacking energy: -123.453 Base-Backbone interact. energy: 1.297 local terms energy: -133.389973 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 5.857 (S_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: 125 Temperature: 1.200000 Total energy: -485.725662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.725662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.785572 (E_RNA) where: Base-Base interactions energy: -359.759 where: short stacking energy: -124.266 Base-Backbone interact. energy: 0.172 local terms energy: -127.198853 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -467.452465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.452465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.274050 (E_RNA) where: Base-Base interactions energy: -338.209 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.104 local terms energy: -131.961045 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 2.822 (S_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: 125 Temperature: 1.300000 Total energy: -381.292093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.245612 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -92.324 Base-Backbone interact. energy: 1.693 local terms energy: -118.152615 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -349.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.529628 (E_RNA) where: Base-Base interactions energy: -255.727 where: short stacking energy: -94.043 Base-Backbone interact. energy: -0.152 local terms energy: -110.650020 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 16.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -577.600604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.600604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891753 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.259141 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -50.845 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -566.855336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.074828 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.280 local terms energy: -158.782608 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -48.105 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -524.675211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.675211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694429 (E_RNA) where: Base-Base interactions energy: -387.281 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.171 local terms energy: -139.584959 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 2.019 (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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -524.842931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.842931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573535 (E_RNA) where: Base-Base interactions energy: -380.201 where: short stacking energy: -136.441 Base-Backbone interact. energy: -0.053 local terms energy: -145.319337 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -42.072 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -495.296549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.296549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750143 (E_RNA) where: Base-Base interactions energy: -353.203 where: short stacking energy: -128.856 Base-Backbone interact. energy: -0.149 local terms energy: -144.397537 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -501.256500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.955737 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -132.981 Base-Backbone interact. energy: -0.053 local terms energy: -133.252390 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -38.515 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -472.999703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.999703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.352036 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -130.731 Base-Backbone interact. energy: 1.937 local terms energy: -137.321989 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -456.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.272915 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.277 local terms energy: -126.587137 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 1.672 (S_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: 126 Temperature: 1.300000 Total energy: -353.815454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.815454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.732256 (E_RNA) where: Base-Base interactions energy: -258.843 where: short stacking energy: -86.269 Base-Backbone interact. energy: -0.586 local terms energy: -107.303140 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 12.917 (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: 126 Temperature: 1.350000 Total energy: -337.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.224550 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -89.415 Base-Backbone interact. energy: 1.496 local terms energy: -113.544756 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -571.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008960 (E_RNA) where: Base-Base interactions energy: -411.502 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.000 local terms energy: -160.506282 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -569.525909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652657 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -159.615935 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.975 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: 127 Temperature: 1.000000 Total energy: -519.931124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.931124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757854 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -138.275 Base-Backbone interact. energy: 1.445 local terms energy: -147.992870 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -519.747639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842499 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.126 local terms energy: -140.612041 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -504.772043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.772043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409693 (E_RNA) where: Base-Base interactions energy: -364.067 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.872 local terms energy: -143.470840 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -499.564055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.564055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.795553 (E_RNA) where: Base-Base interactions energy: -360.432 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.782 local terms energy: -139.581592 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 1.231 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -478.631514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.631514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.059816 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -121.905 Base-Backbone interact. energy: -2.016 local terms energy: -136.405651 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -448.117843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.117843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386971 (E_RNA) where: Base-Base interactions energy: -326.501 where: short stacking energy: -113.097 Base-Backbone interact. energy: 0.235 local terms energy: -126.121833 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 4.269 (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: 127 Temperature: 1.300000 Total energy: -341.056107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.588629 (E_RNA) where: Base-Base interactions energy: -252.628 where: short stacking energy: -80.736 Base-Backbone interact. energy: -1.260 local terms energy: -95.700490 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 8.533 (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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -373.235026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.704767 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -84.100 Base-Backbone interact. energy: 0.456 local terms energy: -120.186747 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 6.470 (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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -578.504220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.726398 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.164300 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.296 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: 128 Temperature: 0.950000 Total energy: -564.139780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.139780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.362245 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.242 local terms energy: -158.549107 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.582 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: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -524.717629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.717629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.077395 (E_RNA) where: Base-Base interactions energy: -381.327 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.023 local terms energy: -143.727052 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -532.357367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.357367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651962 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -139.026 Base-Backbone interact. energy: 0.325 local terms energy: -160.220172 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -42.352 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: 128 Temperature: 1.100000 Total energy: -500.448460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759341 (E_RNA) where: Base-Base interactions energy: -363.304 where: short stacking energy: -131.108 Base-Backbone interact. energy: 3.171 local terms energy: -143.875104 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -479.539891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.539891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.108014 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -128.459 Base-Backbone interact. energy: 4.013 local terms energy: -130.560764 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -40.447 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -490.850200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.450259 (E_RNA) where: Base-Base interactions energy: -346.258 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.466 local terms energy: -145.725935 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 1.600 (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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -442.774509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.774509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.445238 (E_RNA) where: Base-Base interactions energy: -329.532 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.397 local terms energy: -114.516860 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 1.671 (S_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: 128 Temperature: 1.300000 Total energy: -360.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.707216 (E_RNA) where: Base-Base interactions energy: -261.840 where: short stacking energy: -83.147 Base-Backbone interact. energy: -0.354 local terms energy: -107.513441 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 8.872 (S_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: 128 Temperature: 1.350000 Total energy: -315.402028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.402028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.858960 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.636 local terms energy: -101.969089 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 15.457 (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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -579.306927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433843 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.002 local terms energy: -161.977648 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -567.459032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.609790 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.003 local terms energy: -156.170513 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -536.400576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.400576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.704754 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.044 local terms energy: -142.117583 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -520.380576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777255 (E_RNA) where: Base-Base interactions energy: -375.200 where: short stacking energy: -137.320 Base-Backbone interact. energy: -2.088 local terms energy: -143.489777 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -38.148 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -502.431839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.431839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195750 (E_RNA) where: Base-Base interactions energy: -365.067 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.811 local terms energy: -137.317708 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -41.800 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: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -482.600211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.600211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518131 (E_RNA) where: Base-Base interactions energy: -359.689 where: short stacking energy: -134.542 Base-Backbone interact. energy: -1.839 local terms energy: -125.989914 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -469.585018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502742 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -131.048 Base-Backbone interact. energy: 0.130 local terms energy: -132.239023 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 2.918 (S_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: 129 Temperature: 1.250000 Total energy: -431.438005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.438005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269318 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -120.432 Base-Backbone interact. energy: 10.359 local terms energy: -130.696711 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 4.831 (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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -355.579512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.579512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.902311 (E_RNA) where: Base-Base interactions energy: -255.851 where: short stacking energy: -95.477 Base-Backbone interact. energy: -0.424 local terms energy: -106.627378 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 7.323 (S_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: 129 Temperature: 1.350000 Total energy: -343.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594190 (E_RNA) where: Base-Base interactions energy: -252.175 where: short stacking energy: -82.737 Base-Backbone interact. energy: -1.576 local terms energy: -96.842541 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -578.323700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.323700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444794 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.002 local terms energy: -170.008802 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -565.785320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.097657 (E_RNA) where: Base-Base interactions energy: -404.191 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.749 local terms energy: -161.157449 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -528.823155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.823155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.157468 (E_RNA) where: Base-Base interactions energy: -384.188 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.116 local terms energy: -144.853467 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.175 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -517.070971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.070971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782281 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -136.863 Base-Backbone interact. energy: 1.589 local terms energy: -151.370524 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -39.169 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -508.711489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.711489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.321195 (E_RNA) where: Base-Base interactions energy: -365.925 where: short stacking energy: -131.979 Base-Backbone interact. energy: 2.536 local terms energy: -145.931609 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.647 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -501.233141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.233141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757277 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.764 local terms energy: -131.687573 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -43.215 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -468.664782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741739 (E_RNA) where: Base-Base interactions energy: -342.517 where: short stacking energy: -123.261 Base-Backbone interact. energy: -0.501 local terms energy: -127.723707 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -454.568871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.568871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.929981 (E_RNA) where: Base-Base interactions energy: -341.383 where: short stacking energy: -120.333 Base-Backbone interact. energy: 0.230 local terms energy: -114.776893 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -37.787 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: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -363.259652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.354431 (E_RNA) where: Base-Base interactions energy: -268.230 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.950 local terms energy: -103.174589 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -359.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941265 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.551 local terms energy: -100.757567 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 13.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -575.891270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.891270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.913102 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -157.022 Base-Backbone interact. energy: -0.002 local terms energy: -163.737670 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -567.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439500 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.793578 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -531.945825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.945825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.045715 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.005 local terms energy: -146.931647 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -513.202141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.202141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704506 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -135.188 Base-Backbone interact. energy: -0.693 local terms energy: -138.256251 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.090 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -510.065419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.391948 (E_RNA) where: Base-Base interactions energy: -357.752 where: short stacking energy: -131.606 Base-Backbone interact. energy: -2.336 local terms energy: -151.304068 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.327 (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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -484.430639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.430639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359240 (E_RNA) where: Base-Base interactions energy: -345.178 where: short stacking energy: -121.270 Base-Backbone interact. energy: 1.102 local terms energy: -142.283890 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -488.836175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.065205 (E_RNA) where: Base-Base interactions energy: -348.218 where: short stacking energy: -124.515 Base-Backbone interact. energy: -0.455 local terms energy: -141.392854 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -36.337 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: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -370.238993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859614 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -95.064 Base-Backbone interact. energy: -0.106 local terms energy: -105.642740 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 11.621 (S_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: 131 Temperature: 1.300000 Total energy: -458.349943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.373784 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -120.647 Base-Backbone interact. energy: 0.240 local terms energy: -129.751011 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -376.774265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899301 (E_RNA) where: Base-Base interactions energy: -275.983 where: short stacking energy: -103.792 Base-Backbone interact. energy: 1.136 local terms energy: -107.052632 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -29.656 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -570.411013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.411013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995064 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.240 local terms energy: -159.983626 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -51.405 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: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -566.753945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.866201 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.076 local terms energy: -159.955269 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -543.121908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.121908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283918 (E_RNA) where: Base-Base interactions energy: -386.845 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.006 local terms energy: -156.433436 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -45.849 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -509.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.001237 (E_RNA) where: Base-Base interactions energy: -366.570 where: short stacking energy: -132.181 Base-Backbone interact. energy: -1.604 local terms energy: -141.826396 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.331 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -503.329384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.686775 (E_RNA) where: Base-Base interactions energy: -362.150 where: short stacking energy: -133.164 Base-Backbone interact. energy: 0.507 local terms energy: -144.043030 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -497.815679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.815679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924464 (E_RNA) where: Base-Base interactions energy: -362.448 where: short stacking energy: -136.894 Base-Backbone interact. energy: 2.680 local terms energy: -139.157073 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -499.964236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.964236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.784798 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -126.358 Base-Backbone interact. energy: 0.260 local terms energy: -133.489749 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -380.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.659930 (E_RNA) where: Base-Base interactions energy: -280.611 where: short stacking energy: -98.491 Base-Backbone interact. energy: -0.123 local terms energy: -110.925794 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -449.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.172403 (E_RNA) where: Base-Base interactions energy: -331.069 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.547 local terms energy: -122.556228 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -442.453756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.751924 (E_RNA) where: Base-Base interactions energy: -321.518 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.171 local terms energy: -124.062863 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -567.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179891 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.105 local terms energy: -153.732923 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -558.444102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.861971 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.007 local terms energy: -162.105679 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.938 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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -555.606188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.606188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769350 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.015 local terms energy: -158.127334 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -519.654883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.654883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.819389 (E_RNA) where: Base-Base interactions energy: -364.926 where: short stacking energy: -132.495 Base-Backbone interact. energy: -1.970 local terms energy: -154.922577 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 2.165 (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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -511.912584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475626 (E_RNA) where: Base-Base interactions energy: -366.254 where: short stacking energy: -139.230 Base-Backbone interact. energy: 0.346 local terms energy: -146.567063 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -492.934264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.343913 (E_RNA) where: Base-Base interactions energy: -358.500 where: short stacking energy: -130.361 Base-Backbone interact. energy: 1.263 local terms energy: -136.106801 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -37.395 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: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -475.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.038237 (E_RNA) where: Base-Base interactions energy: -346.268 where: short stacking energy: -129.169 Base-Backbone interact. energy: 0.330 local terms energy: -132.402335 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -461.815247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786078 (E_RNA) where: Base-Base interactions energy: -332.487 where: short stacking energy: -119.108 Base-Backbone interact. energy: -0.799 local terms energy: -129.499857 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -339.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094525 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -79.477 Base-Backbone interact. energy: 2.877 local terms energy: -96.507500 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 4.735 (S_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: 133 Temperature: 1.350000 Total energy: -464.161770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.161770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978783 (E_RNA) where: Base-Base interactions energy: -341.799 where: short stacking energy: -122.074 Base-Backbone interact. energy: 0.901 local terms energy: -124.080604 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.817 (S_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: 134 Temperature: 0.900000 Total energy: -568.286773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329288 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.003 local terms energy: -157.994928 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -560.529124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.845578 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.002 local terms energy: -163.486743 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -554.186274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787204 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.007 local terms energy: -147.949228 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -46.941 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -514.775548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.775548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.925067 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -132.374 Base-Backbone interact. energy: -0.273 local terms energy: -146.608773 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.150 (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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -505.085445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.085445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.942468 (E_RNA) where: Base-Base interactions energy: -367.982 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.347 local terms energy: -137.613657 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -492.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472084 (E_RNA) where: Base-Base interactions energy: -351.533 where: short stacking energy: -131.150 Base-Backbone interact. energy: 0.596 local terms energy: -142.535649 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -482.527751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.231947 (E_RNA) where: Base-Base interactions energy: -355.143 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.347 local terms energy: -131.915168 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -446.454145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.454145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.339896 (E_RNA) where: Base-Base interactions energy: -328.018 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.924 local terms energy: -119.398097 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 1.886 (S_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: 134 Temperature: 1.300000 Total energy: -468.232149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.232149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873875 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.530 local terms energy: -122.182419 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.642 (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: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -329.717149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.717149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.736576 (E_RNA) where: Base-Base interactions energy: -244.642 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.237 local terms energy: -96.858416 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -575.981553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.981553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249029 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.000 local terms energy: -164.629973 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -52.574 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -571.627277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.627277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.838864 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -151.948 Base-Backbone interact. energy: -0.000 local terms energy: -167.982603 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -562.795381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061466 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.001 local terms energy: -154.405603 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.410 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: 135 Temperature: 1.050000 Total energy: -516.717420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.717420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782128 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -132.824 Base-Backbone interact. energy: 0.060 local terms energy: -148.207571 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -41.589 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -515.625203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.115329 (E_RNA) where: Base-Base interactions energy: -375.018 where: short stacking energy: -139.621 Base-Backbone interact. energy: 1.947 local terms energy: -143.043949 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -477.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911731 (E_RNA) where: Base-Base interactions energy: -326.098 where: short stacking energy: -121.588 Base-Backbone interact. energy: -1.933 local terms energy: -153.720214 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.309 (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: 135 Temperature: 1.200000 Total energy: -482.089563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.089563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.822432 (E_RNA) where: Base-Base interactions energy: -348.216 where: short stacking energy: -128.581 Base-Backbone interact. energy: 1.486 local terms energy: -136.092421 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -34.732 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -445.989028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.989028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.900436 (E_RNA) where: Base-Base interactions energy: -335.582 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.078 local terms energy: -112.240215 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 1.911 (S_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: 135 Temperature: 1.300000 Total energy: -455.141061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.141061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688970 (E_RNA) where: Base-Base interactions energy: -348.104 where: short stacking energy: -125.428 Base-Backbone interact. energy: 0.526 local terms energy: -110.111352 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -361.600283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.600283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543257 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -92.129 Base-Backbone interact. energy: 0.677 local terms energy: -104.835187 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -573.128252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.152429 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.000 local terms energy: -159.002922 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -571.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659032 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.001 local terms energy: -155.102102 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.091 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -557.451067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.451067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.941257 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.124 local terms energy: -149.222717 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.947 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -516.732605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.732605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339382 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -136.491 Base-Backbone interact. energy: -2.257 local terms energy: -133.022738 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.998 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -500.891480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961314 (E_RNA) where: Base-Base interactions energy: -360.355 where: short stacking energy: -134.089 Base-Backbone interact. energy: -1.974 local terms energy: -139.632508 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -503.808584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873759 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -134.107 Base-Backbone interact. energy: 1.493 local terms energy: -142.406378 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -41.041 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -478.989441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.989441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.588165 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.976 local terms energy: -139.979321 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -470.441717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.441717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.010005 (E_RNA) where: Base-Base interactions energy: -338.051 where: short stacking energy: -127.342 Base-Backbone interact. energy: -0.186 local terms energy: -134.772698 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 2.568 (S_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: 136 Temperature: 1.300000 Total energy: -456.336432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.336432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.822232 (E_RNA) where: Base-Base interactions energy: -336.759 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.204 local terms energy: -122.859534 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -36.855 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: 136 Temperature: 1.350000 Total energy: -328.933610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.933610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.175799 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -78.167 Base-Backbone interact. energy: -1.928 local terms energy: -90.340318 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 13.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -575.942187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337497 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.000 local terms energy: -166.278784 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -52.384 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -568.678094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.254152 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.004 local terms energy: -166.448877 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -562.423839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.423839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526112 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -151.778 Base-Backbone interact. energy: 0.820 local terms energy: -151.474514 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -517.160744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470341 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.331 local terms energy: -134.203999 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -493.030105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.030105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.194911 (E_RNA) where: Base-Base interactions energy: -361.699 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.231 local terms energy: -133.264943 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -480.072753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.072753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.373552 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -122.883 Base-Backbone interact. energy: -0.121 local terms energy: -130.447471 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -492.544997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.365558 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -127.527 Base-Backbone interact. energy: 1.412 local terms energy: -141.000461 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 2.821 (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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -456.873588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.873588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.733587 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -119.673 Base-Backbone interact. energy: 1.216 local terms energy: -118.019687 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -34.244 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -452.488585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.999888 (E_RNA) where: Base-Base interactions energy: -326.521 where: short stacking energy: -114.289 Base-Backbone interact. energy: 0.823 local terms energy: -128.301890 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 1.511 (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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -322.144739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.144739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.057891 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -79.179 Base-Backbone interact. energy: 0.423 local terms energy: -104.779098 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 15.913 (S_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: 138 Temperature: 0.900000 Total energy: -573.220456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.220456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509599 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.280 local terms energy: -160.004975 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -570.342347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.342347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629238 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.041 local terms energy: -161.143668 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -568.358681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738554 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.001 local terms energy: -162.089913 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.531 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: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -515.849737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.709364 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -139.812 Base-Backbone interact. energy: 4.501 local terms energy: -145.851587 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 2.860 (S_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: -501.882027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.882027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.201633 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.098 local terms energy: -138.623636 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -488.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196756 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -135.159 Base-Backbone interact. energy: -1.773 local terms energy: -127.984973 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -478.656369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.656369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.627618 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -120.708 Base-Backbone interact. energy: 0.400 local terms energy: -125.089682 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 1.971 (S_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: 138 Temperature: 1.250000 Total energy: -459.488763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.488763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.069528 (E_RNA) where: Base-Base interactions energy: -327.342 where: short stacking energy: -117.761 Base-Backbone interact. energy: -1.046 local terms energy: -134.681304 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 3.581 (S_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: 138 Temperature: 1.300000 Total energy: -456.064754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.064754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.242475 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.728 local terms energy: -131.969413 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 4.178 (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: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -305.551517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.551517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.134348 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -79.320 Base-Backbone interact. energy: -0.305 local terms energy: -85.063537 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 18.583 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -577.185460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.931639 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.003 local terms energy: -166.113620 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -569.547784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.742859 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -150.643 Base-Backbone interact. energy: -0.001 local terms energy: -163.061017 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.189 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -560.260450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.260450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847251 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.006 local terms energy: -156.812916 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -52.982 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -508.371100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.992805 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -138.556 Base-Backbone interact. energy: 0.369 local terms energy: -133.113454 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -39.718 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -499.211961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.211961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.161851 (E_RNA) where: Base-Base interactions energy: -360.983 where: short stacking energy: -132.369 Base-Backbone interact. energy: 0.946 local terms energy: -141.125275 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.950 (S_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: 139 Temperature: 1.150000 Total energy: -493.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728004 (E_RNA) where: Base-Base interactions energy: -362.054 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.081 local terms energy: -131.592518 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.905 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -494.501636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340097 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -133.498 Base-Backbone interact. energy: -0.649 local terms energy: -128.930665 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 2.838 (S_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: 139 Temperature: 1.250000 Total energy: -464.972032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.972032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.068751 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.129 local terms energy: -135.427157 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 3.097 (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: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -448.704847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.704847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705911 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -118.125 Base-Backbone interact. energy: 2.303 local terms energy: -120.386474 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -284.419221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.419221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.642002 (E_RNA) where: Base-Base interactions energy: -206.112 where: short stacking energy: -72.770 Base-Backbone interact. energy: 0.727 local terms energy: -103.257946 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 24.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -582.572013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.673163 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.001 local terms energy: -165.203913 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -563.039040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368885 (E_RNA) where: Base-Base interactions energy: -408.359 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.004 local terms energy: -155.005398 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -558.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.446638 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.005 local terms energy: -157.367879 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -47.921 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -524.631953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.631953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.344158 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.545 local terms energy: -134.903695 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.201 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -510.595113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.595113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.190327 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -135.999 Base-Backbone interact. energy: 3.949 local terms energy: -143.884224 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -41.207 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -485.014291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.014291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640475 (E_RNA) where: Base-Base interactions energy: -355.089 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.702 local terms energy: -132.849516 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -489.908688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.908688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.290836 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -126.961 Base-Backbone interact. energy: -0.496 local terms energy: -131.948474 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -456.206566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.206566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.550065 (E_RNA) where: Base-Base interactions energy: -334.703 where: short stacking energy: -126.392 Base-Backbone interact. energy: 0.158 local terms energy: -127.005467 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 5.343 (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: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -443.712148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.140825 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.102 local terms energy: -121.687209 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.471 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: 140 Temperature: 1.350000 Total energy: -322.824441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.824441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.822627 (E_RNA) where: Base-Base interactions energy: -247.367 where: short stacking energy: -98.997 Base-Backbone interact. energy: -0.486 local terms energy: -88.969609 where: bonds (distance) C4'-P energy: -9.849 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 13.998 (S_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: 141 Temperature: 0.900000 Total energy: -575.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.782500 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -156.372 Base-Backbone interact. energy: -0.000 local terms energy: -162.662561 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -567.453670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554970 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.157 local terms energy: -159.611937 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -557.951408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.193286 (E_RNA) where: Base-Base interactions energy: -395.806 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.004 local terms energy: -162.520102 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -516.371743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.949339 (E_RNA) where: Base-Base interactions energy: -374.697 where: short stacking energy: -136.569 Base-Backbone interact. energy: 1.695 local terms energy: -143.947796 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -41.496 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -496.829642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.829642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.824201 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -131.122 Base-Backbone interact. energy: 0.857 local terms energy: -148.723355 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -490.192781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.696887 (E_RNA) where: Base-Base interactions energy: -354.619 where: short stacking energy: -123.416 Base-Backbone interact. energy: 1.746 local terms energy: -137.823234 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -39.301 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -484.574111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.574111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.057798 (E_RNA) where: Base-Base interactions energy: -365.233 where: short stacking energy: -131.646 Base-Backbone interact. energy: 1.394 local terms energy: -121.219296 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.434 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -463.776026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.776026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.033717 (E_RNA) where: Base-Base interactions energy: -334.835 where: short stacking energy: -127.015 Base-Backbone interact. energy: 0.384 local terms energy: -133.582844 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -444.434446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326786 (E_RNA) where: Base-Base interactions energy: -324.993 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.265 local terms energy: -124.068433 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.245 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -340.524429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.524429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.035153 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -92.358 Base-Backbone interact. energy: 2.170 local terms energy: -97.398970 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 15.511 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -565.920048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323004 (E_RNA) where: Base-Base interactions energy: -404.966 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.090 local terms energy: -161.266742 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -567.541581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759385 (E_RNA) where: Base-Base interactions energy: -408.784 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.280 local terms energy: -158.810839 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -563.347584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458960 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.000 local terms energy: -157.776051 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -514.559497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.559497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524359 (E_RNA) where: Base-Base interactions energy: -372.271 where: short stacking energy: -141.685 Base-Backbone interact. energy: -0.508 local terms energy: -142.745515 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -484.286278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.286278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019880 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -136.115 Base-Backbone interact. energy: 0.175 local terms energy: -127.648956 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -494.468702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.468702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.509797 (E_RNA) where: Base-Base interactions energy: -351.597 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.830 local terms energy: -146.742229 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -482.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.397553 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -129.669 Base-Backbone interact. energy: -0.329 local terms energy: -133.079230 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -465.886908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.886908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992034 (E_RNA) where: Base-Base interactions energy: -336.394 where: short stacking energy: -119.891 Base-Backbone interact. energy: 1.064 local terms energy: -135.661666 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -363.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.238649 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -102.280 Base-Backbone interact. energy: -0.043 local terms energy: -119.804896 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 14.987 (S_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: 142 Temperature: 1.350000 Total energy: -408.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.217261 (E_RNA) where: Base-Base interactions energy: -289.968 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.096 local terms energy: -125.153842 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 6.415 (S_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: 143 Temperature: 0.900000 Total energy: -575.400724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779265 (E_RNA) where: Base-Base interactions energy: -410.625 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.001 local terms energy: -165.154155 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.922 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -571.417187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.417187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.563348 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.174 local terms energy: -164.651592 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -563.838794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.838794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967917 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -152.482 Base-Backbone interact. energy: -0.002 local terms energy: -158.116258 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -505.741764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.741764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.321922 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -134.562 Base-Backbone interact. energy: 0.462 local terms energy: -138.080205 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -39.282 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: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -520.237693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.646556 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -131.831 Base-Backbone interact. energy: 2.255 local terms energy: -147.680135 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -41.097 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: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -502.258257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.258257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.170768 (E_RNA) where: Base-Base interactions energy: -362.039 where: short stacking energy: -133.742 Base-Backbone interact. energy: 0.293 local terms energy: -145.425185 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -38.449 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -477.255935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.937771 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -121.732 Base-Backbone interact. energy: 0.061 local terms energy: -132.199178 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -476.400239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.595000 (E_RNA) where: Base-Base interactions energy: -345.464 where: short stacking energy: -122.368 Base-Backbone interact. energy: 0.025 local terms energy: -134.155976 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -394.051653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.825486 (E_RNA) where: Base-Base interactions energy: -280.100 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.021 local terms energy: -122.704641 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 8.774 (S_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: 143 Temperature: 1.350000 Total energy: -407.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.869133 (E_RNA) where: Base-Base interactions energy: -300.458 where: short stacking energy: -109.044 Base-Backbone interact. energy: 3.287 local terms energy: -116.698085 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -576.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.020829 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -160.113 Base-Backbone interact. energy: -0.001 local terms energy: -158.566498 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -568.239425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015834 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.002 local terms energy: -161.828078 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.926782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.926782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138368 (E_RNA) where: Base-Base interactions energy: -407.470 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.000 local terms energy: -160.667540 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.468 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: 144 Temperature: 1.050000 Total energy: -509.308700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.308700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.896800 (E_RNA) where: Base-Base interactions energy: -372.686 where: short stacking energy: -138.077 Base-Backbone interact. energy: 0.232 local terms energy: -138.442770 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 1.588 (S_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: 144 Temperature: 1.100000 Total energy: -512.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415543 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.686 local terms energy: -142.104180 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -489.051349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862097 (E_RNA) where: Base-Base interactions energy: -347.992 where: short stacking energy: -127.189 Base-Backbone interact. energy: 0.775 local terms energy: -144.644552 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -496.718109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.718109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.503091 (E_RNA) where: Base-Base interactions energy: -365.794 where: short stacking energy: -141.222 Base-Backbone interact. energy: -3.008 local terms energy: -131.701464 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -461.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.784432 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -126.024 Base-Backbone interact. energy: 0.717 local terms energy: -134.922237 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -416.700675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.915250 (E_RNA) where: Base-Base interactions energy: -302.990 where: short stacking energy: -110.744 Base-Backbone interact. energy: 0.145 local terms energy: -118.070166 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -361.813299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.813299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.433060 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.119 local terms energy: -114.407987 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -23.847 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: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -573.559410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.559410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878648 (E_RNA) where: Base-Base interactions energy: -411.989 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.042 local terms energy: -161.847564 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -571.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.072817 (E_RNA) where: Base-Base interactions energy: -403.676 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.000 local terms energy: -168.396080 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -569.113517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.113517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158514 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.001 local terms energy: -166.301888 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -516.131447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.131447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306617 (E_RNA) where: Base-Base interactions energy: -370.150 where: short stacking energy: -136.405 Base-Backbone interact. energy: -0.910 local terms energy: -146.246380 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -38.077 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -507.827847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.651528 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.463 local terms energy: -138.636271 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -494.962511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.962511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.043345 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -134.461 Base-Backbone interact. energy: 0.112 local terms energy: -133.325382 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -500.571829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.571829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.875629 (E_RNA) where: Base-Base interactions energy: -362.622 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.229 local terms energy: -138.023958 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -472.230043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.230043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914921 (E_RNA) where: Base-Base interactions energy: -340.059 where: short stacking energy: -125.873 Base-Backbone interact. energy: -0.060 local terms energy: -135.850757 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -445.471289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.471289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.221752 (E_RNA) where: Base-Base interactions energy: -327.168 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.690 local terms energy: -119.363064 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 1.750 (S_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: 145 Temperature: 1.350000 Total energy: -377.652429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596048 (E_RNA) where: Base-Base interactions energy: -281.594 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.046 local terms energy: -110.955604 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 14.944 (S_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: 146 Temperature: 0.900000 Total energy: -595.606279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682739 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -174.349104 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -585.051029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.051029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482917 (E_RNA) where: Base-Base interactions energy: -415.834 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -169.647975 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -50.942 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -526.988087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.821798 (E_RNA) where: Base-Base interactions energy: -376.022 where: short stacking energy: -136.141 Base-Backbone interact. energy: 0.339 local terms energy: -152.139177 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -558.222293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.222293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541492 (E_RNA) where: Base-Base interactions energy: -402.915 where: short stacking energy: -154.641 Base-Backbone interact. energy: -0.004 local terms energy: -155.622456 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -504.164832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.164832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.216555 (E_RNA) where: Base-Base interactions energy: -363.300 where: short stacking energy: -132.094 Base-Backbone interact. energy: 1.468 local terms energy: -143.384703 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -495.571247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.002959 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.786 local terms energy: -130.120104 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -474.375248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.375248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.521341 (E_RNA) where: Base-Base interactions energy: -349.409 where: short stacking energy: -129.456 Base-Backbone interact. energy: -0.367 local terms energy: -128.877066 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -465.471161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014193 (E_RNA) where: Base-Base interactions energy: -340.976 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.324 local terms energy: -129.714521 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 5.543 (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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -476.656188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.656188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898978 (E_RNA) where: Base-Base interactions energy: -352.785 where: short stacking energy: -122.864 Base-Backbone interact. energy: -1.006 local terms energy: -125.107906 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -397.312819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.312819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.579432 (E_RNA) where: Base-Base interactions energy: -294.530 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.383 local terms energy: -108.666759 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -575.561187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659351 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -161.021313 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -567.682416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.802545 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.016 local terms energy: -157.649446 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -522.992742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.992742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.465720 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -138.858 Base-Backbone interact. energy: 0.154 local terms energy: -141.607821 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -40.192 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -554.267504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.267504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509266 (E_RNA) where: Base-Base interactions energy: -399.912 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.000 local terms energy: -154.597197 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.923 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -514.397268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.098180 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -131.930 Base-Backbone interact. energy: -1.346 local terms energy: -150.625997 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.701 (S_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: 147 Temperature: 1.150000 Total energy: -496.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057553 (E_RNA) where: Base-Base interactions energy: -364.598 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.147 local terms energy: -132.312726 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -479.816645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.816645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.615299 (E_RNA) where: Base-Base interactions energy: -347.243 where: short stacking energy: -133.839 Base-Backbone interact. energy: -0.361 local terms energy: -136.496368 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -480.044326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.044326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.962903 (E_RNA) where: Base-Base interactions energy: -343.024 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.782 local terms energy: -139.156635 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. 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: -471.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.882503 (E_RNA) where: Base-Base interactions energy: -334.931 where: short stacking energy: -126.510 Base-Backbone interact. energy: 2.132 local terms energy: -143.082950 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 4.425 (S_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: 147 Temperature: 1.350000 Total energy: -409.886970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.886970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.608600 (E_RNA) where: Base-Base interactions energy: -302.802 where: short stacking energy: -103.240 Base-Backbone interact. energy: 0.011 local terms energy: -109.818441 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -575.178850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.511207 (E_RNA) where: Base-Base interactions energy: -414.995 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.159 local terms energy: -160.357697 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -574.907059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179036 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.001 local terms energy: -167.174333 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -52.113 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -566.677738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891359 (E_RNA) where: Base-Base interactions energy: -405.585 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.239 local terms energy: -161.207681 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -513.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842213 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.423 local terms energy: -149.928916 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.683 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -492.683834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.683834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721363 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -132.519 Base-Backbone interact. energy: 0.546 local terms energy: -134.898460 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -504.376060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.822389 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -129.318 Base-Backbone interact. energy: 4.016 local terms energy: -143.015458 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -33.339 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -487.439745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.439745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.934838 (E_RNA) where: Base-Base interactions energy: -354.169 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.967 local terms energy: -134.798883 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -465.150807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.150807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976036 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -128.048 Base-Backbone interact. energy: -0.388 local terms energy: -117.102398 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -453.606214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.606214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.989805 (E_RNA) where: Base-Base interactions energy: -327.671 where: short stacking energy: -115.118 Base-Backbone interact. energy: 0.952 local terms energy: -129.271071 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -375.134708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.134708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661611 (E_RNA) where: Base-Base interactions energy: -266.140 where: short stacking energy: -98.603 Base-Backbone interact. energy: -0.178 local terms energy: -115.344228 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -577.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.430812 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.033 local terms energy: -165.663270 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -561.361587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.789660 (E_RNA) where: Base-Base interactions energy: -405.473 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.608 local terms energy: -155.708624 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -570.231882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810391 (E_RNA) where: Base-Base interactions energy: -412.490 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.002 local terms energy: -158.318411 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.257 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: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -528.287375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.313618 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.556 local terms energy: -147.917027 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -488.369507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.369507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.817922 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -130.664 Base-Backbone interact. energy: 1.211 local terms energy: -134.074625 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.101 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -496.864172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.864172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.330447 (E_RNA) where: Base-Base interactions energy: -357.218 where: short stacking energy: -123.901 Base-Backbone interact. energy: 0.737 local terms energy: -140.849596 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.319 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -491.687334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.687334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.479735 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -126.794 Base-Backbone interact. energy: 3.174 local terms energy: -142.918662 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -38.364 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -474.557225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.316273 (E_RNA) where: Base-Base interactions energy: -354.584 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.132 local terms energy: -120.600443 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -36.801 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -457.576523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.576523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.527819 (E_RNA) where: Base-Base interactions energy: -334.804 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.298 local terms energy: -127.047755 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -372.903476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.362301 (E_RNA) where: Base-Base interactions energy: -277.997 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.011 local terms energy: -99.354320 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -572.775571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867684 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.013 local terms energy: -163.591672 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -566.782489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.782489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.120711 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -156.500540 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -572.210336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.210336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659417 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.004 local terms energy: -165.101694 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -514.560592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.560592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.148133 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.454 local terms energy: -143.366322 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -42.574 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -500.162161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.162161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864415 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -128.662 Base-Backbone interact. energy: 0.368 local terms energy: -143.803179 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -479.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.454101 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -114.706 Base-Backbone interact. energy: 0.602 local terms energy: -137.362633 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -478.264969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.264969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.993917 (E_RNA) where: Base-Base interactions energy: -354.162 where: short stacking energy: -129.832 Base-Backbone interact. energy: 3.507 local terms energy: -131.339190 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -477.456458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.456458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.892658 (E_RNA) where: Base-Base interactions energy: -351.181 where: short stacking energy: -123.458 Base-Backbone interact. energy: 0.782 local terms energy: -131.493316 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 4.436 (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: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -483.105897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747003 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -131.740 Base-Backbone interact. energy: -1.438 local terms energy: -126.733287 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 2.641 (S_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: 150 Temperature: 1.350000 Total energy: -380.285376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.285376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.053881 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.224 local terms energy: -114.487029 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 6.769 (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: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -577.477394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110662 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.002 local terms energy: -163.588032 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.393 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: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -573.453450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807472 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.002 local terms energy: -169.547167 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.158 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: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -564.169977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.513813 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.239 local terms energy: -153.282443 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.597 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: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -525.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.893424 (E_RNA) where: Base-Base interactions energy: -381.892 where: short stacking energy: -140.255 Base-Backbone interact. energy: -0.569 local terms energy: -143.432379 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -42.847 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: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -498.738710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.738710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.131836 (E_RNA) where: Base-Base interactions energy: -355.873 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.354 local terms energy: -144.612563 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -497.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.220236 (E_RNA) where: Base-Base interactions energy: -360.642 where: short stacking energy: -138.003 Base-Backbone interact. energy: 0.801 local terms energy: -141.677912 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -480.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526213 (E_RNA) where: Base-Base interactions energy: -353.174 where: short stacking energy: -129.108 Base-Backbone interact. energy: 2.884 local terms energy: -131.236226 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -486.911904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.992922 (E_RNA) where: Base-Base interactions energy: -355.293 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.569 local terms energy: -132.131198 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -479.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.344193 (E_RNA) where: Base-Base interactions energy: -361.425 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.176 local terms energy: -120.743090 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -356.321060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.123673 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -89.153 Base-Backbone interact. energy: 0.579 local terms energy: -101.551026 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -581.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598970 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.000 local terms energy: -165.183554 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -572.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901629 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.247 local terms energy: -157.915653 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -556.533246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.256706 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.001 local terms energy: -154.101153 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -519.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.275057 (E_RNA) where: Base-Base interactions energy: -369.712 where: short stacking energy: -137.572 Base-Backbone interact. energy: 0.264 local terms energy: -150.827359 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 1.105 (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: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -512.816135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.816135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.684584 (E_RNA) where: Base-Base interactions energy: -366.196 where: short stacking energy: -142.654 Base-Backbone interact. energy: -1.163 local terms energy: -147.357742 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -501.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488137 (E_RNA) where: Base-Base interactions energy: -354.894 where: short stacking energy: -125.392 Base-Backbone interact. energy: -0.970 local terms energy: -147.624559 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 1.727 (S_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: -479.952927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625683 (E_RNA) where: Base-Base interactions energy: -348.988 where: short stacking energy: -128.514 Base-Backbone interact. energy: -0.327 local terms energy: -131.310539 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.341 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -478.817641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.123874 (E_RNA) where: Base-Base interactions energy: -358.910 where: short stacking energy: -140.810 Base-Backbone interact. energy: 7.631 local terms energy: -128.845504 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -464.081252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138621 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -124.956 Base-Backbone interact. energy: 2.388 local terms energy: -120.929789 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -353.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.059749 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.490 local terms energy: -97.284826 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -580.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.621861 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.001 local terms energy: -165.745219 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.502 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -567.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986943 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.015 local terms energy: -159.997805 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -559.420135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803321 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.002 local terms energy: -148.990346 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -514.348328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.551630 (E_RNA) where: Base-Base interactions energy: -368.390 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.842 local terms energy: -146.319575 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -497.701164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.701164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.793751 (E_RNA) where: Base-Base interactions energy: -376.195 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.549 local terms energy: -122.493262 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -498.710638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.710638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.010902 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.263 local terms energy: -131.060504 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -37.047 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: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -493.313697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852887 (E_RNA) where: Base-Base interactions energy: -369.833 where: short stacking energy: -134.270 Base-Backbone interact. energy: 1.002 local terms energy: -127.022253 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 2.539 (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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -476.487331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127719 (E_RNA) where: Base-Base interactions energy: -346.619 where: short stacking energy: -129.214 Base-Backbone interact. energy: -1.605 local terms energy: -129.903000 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -481.388377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.388377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387164 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -127.963 Base-Backbone interact. energy: 1.866 local terms energy: -129.803828 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -366.754921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.754921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.617139 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.427 local terms energy: -103.774044 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -569.164032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464725 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.001 local terms energy: -162.200647 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.763 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -572.548255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.548255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647844 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.001 local terms energy: -170.114640 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.937 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -563.337390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.337390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562666 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.001 local terms energy: -165.666129 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -520.625457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.625457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.292325 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -138.068 Base-Backbone interact. energy: 1.679 local terms energy: -147.955117 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -502.760167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.760167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.440463 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -135.250 Base-Backbone interact. energy: -0.175 local terms energy: -137.932507 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 1.680 (S_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: 154 Temperature: 1.150000 Total energy: -471.270231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.270231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.157283 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -132.665 Base-Backbone interact. energy: 6.471 local terms energy: -121.075385 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -493.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.608741 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -129.372 Base-Backbone interact. energy: -0.419 local terms energy: -135.896308 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -37.659 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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -470.560846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.560846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750720 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.005 local terms energy: -121.657315 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -459.221990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.221990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.645464 (E_RNA) where: Base-Base interactions energy: -328.671 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.208 local terms energy: -133.765852 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -359.321866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.321866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.144226 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -82.414 Base-Backbone interact. energy: 0.783 local terms energy: -100.459149 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -576.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407414 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.159 local terms energy: -166.211389 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -567.612438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.612438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882724 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.636602 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -567.271022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.271022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.547363 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.291 local terms energy: -157.306159 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.984 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -510.204789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.468064 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -130.474 Base-Backbone interact. energy: 0.828 local terms energy: -143.705059 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -38.495 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -509.489198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.944797 (E_RNA) where: Base-Base interactions energy: -377.728 where: short stacking energy: -135.049 Base-Backbone interact. energy: -1.430 local terms energy: -131.787055 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -493.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.971827 (E_RNA) where: Base-Base interactions energy: -375.631 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.505 local terms energy: -117.835423 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -485.826438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.826438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.484843 (E_RNA) where: Base-Base interactions energy: -348.633 where: short stacking energy: -122.323 Base-Backbone interact. energy: 0.856 local terms energy: -138.707840 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.184 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: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -466.491637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.941615 (E_RNA) where: Base-Base interactions energy: -342.545 where: short stacking energy: -122.350 Base-Backbone interact. energy: 0.116 local terms energy: -129.512271 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -468.851270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.851270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.869014 (E_RNA) where: Base-Base interactions energy: -343.101 where: short stacking energy: -122.799 Base-Backbone interact. energy: 2.732 local terms energy: -131.500026 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -344.290384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687422 (E_RNA) where: Base-Base interactions energy: -267.426 where: short stacking energy: -91.667 Base-Backbone interact. energy: 2.341 local terms energy: -91.601930 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 12.397 (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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -567.425314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.052983 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.287 local terms energy: -160.367633 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -575.773495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.909577 (E_RNA) where: Base-Base interactions energy: -413.396 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.001 local terms energy: -162.513281 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -52.448 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -564.653214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.955878 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.004 local terms energy: -167.917313 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.657 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -503.624079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.624079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.402593 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -130.680 Base-Backbone interact. energy: 0.255 local terms energy: -138.188261 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -513.261960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.261960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.105354 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -135.300 Base-Backbone interact. energy: 6.161 local terms energy: -144.858293 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.843 (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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -495.092064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542671 (E_RNA) where: Base-Base interactions energy: -362.261 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.219 local terms energy: -133.062835 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -38.365 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -501.216446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.216446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.041055 (E_RNA) where: Base-Base interactions energy: -361.162 where: short stacking energy: -126.636 Base-Backbone interact. energy: 1.956 local terms energy: -143.835237 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 1.825 (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: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -475.112568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.112568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.375163 (E_RNA) where: Base-Base interactions energy: -338.518 where: short stacking energy: -123.183 Base-Backbone interact. energy: 0.306 local terms energy: -143.163736 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -463.551477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.415021 (E_RNA) where: Base-Base interactions energy: -340.130 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.596 local terms energy: -125.688471 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -33.927 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: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -342.843217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.843217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.476747 (E_RNA) where: Base-Base interactions energy: -255.348 where: short stacking energy: -93.472 Base-Backbone interact. energy: 0.158 local terms energy: -96.286742 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -574.517823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.791667 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.007 local terms energy: -167.288148 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.948 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -570.920598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.309081 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.004 local terms energy: -163.180135 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -562.862143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.862143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417571 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.000 local terms energy: -167.443849 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -517.406735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874549 (E_RNA) where: Base-Base interactions energy: -363.658 where: short stacking energy: -130.885 Base-Backbone interact. energy: 1.949 local terms energy: -156.165912 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -39.549 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -495.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.339261 (E_RNA) where: Base-Base interactions energy: -360.505 where: short stacking energy: -129.792 Base-Backbone interact. energy: 1.789 local terms energy: -137.623115 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -507.510415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.483350 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -141.330 Base-Backbone interact. energy: 1.931 local terms energy: -139.665915 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -481.745579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.745579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.512005 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -133.940 Base-Backbone interact. energy: -0.592 local terms energy: -125.589403 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -36.794 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -467.471460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.548705 (E_RNA) where: Base-Base interactions energy: -348.665 where: short stacking energy: -126.512 Base-Backbone interact. energy: 0.727 local terms energy: -121.610696 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.077 (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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -442.674535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.674535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.585652 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -118.154 Base-Backbone interact. energy: 0.542 local terms energy: -116.717159 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 3.911 (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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -357.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.401193 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -92.618 Base-Backbone interact. energy: -0.224 local terms energy: -120.511523 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 9.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -579.669935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.669935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998123 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.001 local terms energy: -165.061088 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -568.192907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635206 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.004 local terms energy: -161.588935 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.154 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -566.531770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.531770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730906 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.401 local terms energy: -162.746156 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.116 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: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -509.152806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.152806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745022 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.255 local terms energy: -137.141975 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 3.592 (S_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: 158 Temperature: 1.100000 Total energy: -512.858579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.315114 (E_RNA) where: Base-Base interactions energy: -376.283 where: short stacking energy: -135.644 Base-Backbone interact. energy: 3.876 local terms energy: -141.540346 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -515.379450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.379450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.301715 (E_RNA) where: Base-Base interactions energy: -370.451 where: short stacking energy: -139.843 Base-Backbone interact. energy: -0.330 local terms energy: -145.521191 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.173 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -477.346945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.346945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.414315 (E_RNA) where: Base-Base interactions energy: -338.130 where: short stacking energy: -126.199 Base-Backbone interact. energy: 0.954 local terms energy: -142.237804 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -473.203817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.856838 (E_RNA) where: Base-Base interactions energy: -359.112 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.089 local terms energy: -113.655759 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -33.030 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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -452.925075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.353959 (E_RNA) where: Base-Base interactions energy: -337.703 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.176 local terms energy: -120.474416 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 5.429 (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: 158 Temperature: 1.350000 Total energy: -355.268071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.268071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262371 (E_RNA) where: Base-Base interactions energy: -256.231 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.017 local terms energy: -106.014568 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 6.994 (S_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: 159 Temperature: 0.900000 Total energy: -571.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799660 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.002 local terms energy: -163.192411 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -571.054055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205472 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.575 local terms energy: -161.721784 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -568.485259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.485259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228226 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.123 local terms energy: -166.757983 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -525.001503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598299 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -138.297 Base-Backbone interact. energy: -0.463 local terms energy: -145.289773 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -505.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.185613 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.323 local terms energy: -138.996844 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -520.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629230 (E_RNA) where: Base-Base interactions energy: -376.928 where: short stacking energy: -145.111 Base-Backbone interact. energy: 0.790 local terms energy: -144.491265 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.212 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -474.947371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.947371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.458709 (E_RNA) where: Base-Base interactions energy: -345.757 where: short stacking energy: -120.450 Base-Backbone interact. energy: 2.621 local terms energy: -136.322641 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 4.511 (S_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: -469.374342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.374342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.301845 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -121.317 Base-Backbone interact. energy: 2.592 local terms energy: -133.127592 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 4.928 (S_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: 159 Temperature: 1.300000 Total energy: -475.683047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.683047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.512034 (E_RNA) where: Base-Base interactions energy: -363.620 where: short stacking energy: -130.414 Base-Backbone interact. energy: 0.589 local terms energy: -115.481425 where: bonds (distance) C4'-P energy: -6.385 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 2.829 (S_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: 159 Temperature: 1.350000 Total energy: -337.151215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.151215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.099568 (E_RNA) where: Base-Base interactions energy: -245.331 where: short stacking energy: -84.088 Base-Backbone interact. energy: 4.002 local terms energy: -103.770997 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -21.498 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: 160 Temperature: 0.900000 Total energy: -575.375167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616340 (E_RNA) where: Base-Base interactions energy: -415.788 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.042 local terms energy: -159.787087 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -574.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071782 (E_RNA) where: Base-Base interactions energy: -411.872 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.001 local terms energy: -163.198660 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -568.133005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.133005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390350 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -157.175 Base-Backbone interact. energy: -0.010 local terms energy: -159.582902 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -512.881636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.582176 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -136.684 Base-Backbone interact. energy: -0.656 local terms energy: -138.764658 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. 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: -531.574207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.574207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842246 (E_RNA) where: Base-Base interactions energy: -382.404 where: short stacking energy: -139.803 Base-Backbone interact. energy: 1.332 local terms energy: -150.769815 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -43.410 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -495.539545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.539545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.095580 (E_RNA) where: Base-Base interactions energy: -353.486 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.910 local terms energy: -142.699540 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.988 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: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -494.525409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599682 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -137.244 Base-Backbone interact. energy: 1.404 local terms energy: -134.103784 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -477.764284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.764284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.516709 (E_RNA) where: Base-Base interactions energy: -345.271 where: short stacking energy: -126.953 Base-Backbone interact. energy: 0.844 local terms energy: -134.090046 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.143 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -459.160218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.160218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870905 (E_RNA) where: Base-Base interactions energy: -347.349 where: short stacking energy: -125.091 Base-Backbone interact. energy: 0.165 local terms energy: -113.687239 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -318.285235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.285235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.805057 (E_RNA) where: Base-Base interactions energy: -232.644 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.250 local terms energy: -99.065599 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 12.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -573.486439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619476 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.163 local terms energy: -164.787314 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -574.264982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992115 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.003 local terms energy: -167.456290 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -574.728125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373679 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.004 local terms energy: -163.361651 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -50.348 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: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -529.422905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.422905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.241754 (E_RNA) where: Base-Base interactions energy: -381.302 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.097 local terms energy: -148.842030 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -42.722 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -501.044033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.044033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634322 (E_RNA) where: Base-Base interactions energy: -361.337 where: short stacking energy: -126.606 Base-Backbone interact. energy: -0.872 local terms energy: -142.664837 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -482.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.211480 (E_RNA) where: Base-Base interactions energy: -358.977 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.513 local terms energy: -123.722269 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -35.257 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -473.767528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.410612 (E_RNA) where: Base-Base interactions energy: -349.220 where: short stacking energy: -124.247 Base-Backbone interact. energy: 2.236 local terms energy: -129.426184 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -470.799094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.792452 (E_RNA) where: Base-Base interactions energy: -354.099 where: short stacking energy: -129.010 Base-Backbone interact. energy: 0.787 local terms energy: -120.479695 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 2.993 (S_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: 161 Temperature: 1.300000 Total energy: -438.499174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.499174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.679892 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -116.550 Base-Backbone interact. energy: 1.533 local terms energy: -111.105853 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.181 (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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -342.057232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.057232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819294 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -83.035 Base-Backbone interact. energy: -1.494 local terms energy: -112.011621 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -585.787487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.787487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442485 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.000 local terms energy: -171.915761 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -52.004 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -568.914636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135092 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.009 local terms energy: -156.494319 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -572.271660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.271660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629767 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.012 local terms energy: -166.818598 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.010 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: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -540.591298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.067719 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.152 local terms energy: -144.352506 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -42.777 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -490.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.886476 (E_RNA) where: Base-Base interactions energy: -351.798 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.449 local terms energy: -144.141981 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -485.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870547 (E_RNA) where: Base-Base interactions energy: -352.552 where: short stacking energy: -133.365 Base-Backbone interact. energy: 0.777 local terms energy: -136.095335 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 2.594 (S_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: 162 Temperature: 1.200000 Total energy: -492.237579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.237579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.254713 (E_RNA) where: Base-Base interactions energy: -357.894 where: short stacking energy: -132.188 Base-Backbone interact. energy: 3.844 local terms energy: -140.204293 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -465.549726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.549726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.918622 (E_RNA) where: Base-Base interactions energy: -338.011 where: short stacking energy: -126.155 Base-Backbone interact. energy: 1.224 local terms energy: -136.130905 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 7.369 (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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -479.761659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.619426 (E_RNA) where: Base-Base interactions energy: -354.970 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.466 local terms energy: -125.182901 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -323.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.668221 (E_RNA) where: Base-Base interactions energy: -239.858 where: short stacking energy: -68.919 Base-Backbone interact. energy: -1.202 local terms energy: -95.808547 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -574.758536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.758536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.186586 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.652375 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -566.232548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.232548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709212 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.026 local terms energy: -160.766860 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -51.012 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -562.112924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.112924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458287 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -159.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.135092 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -529.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.358625 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.003 local terms energy: -148.013086 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -498.732631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.414340 (E_RNA) where: Base-Base interactions energy: -364.273 where: short stacking energy: -133.526 Base-Backbone interact. energy: 2.021 local terms energy: -141.442504 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -477.252573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.400808 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -125.344 Base-Backbone interact. energy: 0.694 local terms energy: -127.317023 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.148 (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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -478.972499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.972499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.217443 (E_RNA) where: Base-Base interactions energy: -349.869 where: short stacking energy: -128.790 Base-Backbone interact. energy: -0.181 local terms energy: -131.167667 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 2.245 (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: 163 Temperature: 1.250000 Total energy: -462.893938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.893938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.744750 (E_RNA) where: Base-Base interactions energy: -333.730 where: short stacking energy: -118.159 Base-Backbone interact. energy: 1.143 local terms energy: -134.158045 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. 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: -467.835716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.835716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.473056 (E_RNA) where: Base-Base interactions energy: -334.803 where: short stacking energy: -121.791 Base-Backbone interact. energy: 0.991 local terms energy: -137.661091 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -315.837663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.837663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.742762 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.230 local terms energy: -113.944767 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 14.905 (S_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: 164 Temperature: 0.900000 Total energy: -577.622008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956582 (E_RNA) where: Base-Base interactions energy: -413.615 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.109 local terms energy: -164.233020 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -580.097429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370503 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.044 local terms energy: -156.917089 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.377 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -561.395866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.395866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588687 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -151.158 Base-Backbone interact. energy: -0.003 local terms energy: -159.172098 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.211 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -556.472972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722706 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.000 local terms energy: -161.408719 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.206 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -484.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.789379 (E_RNA) where: Base-Base interactions energy: -361.660 where: short stacking energy: -133.243 Base-Backbone interact. energy: 0.765 local terms energy: -124.894408 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 1.608 (S_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: -500.302021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.302021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.252846 (E_RNA) where: Base-Base interactions energy: -362.821 where: short stacking energy: -134.371 Base-Backbone interact. energy: -0.049 local terms energy: -141.465477 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -489.842307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.842307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.697354 (E_RNA) where: Base-Base interactions energy: -354.760 where: short stacking energy: -133.737 Base-Backbone interact. energy: -0.280 local terms energy: -136.656830 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 1.855 (S_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: 164 Temperature: 1.250000 Total energy: -474.801170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.801170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.423517 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.702 local terms energy: -118.085517 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -450.943477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.943477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914118 (E_RNA) where: Base-Base interactions energy: -331.694 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.130 local terms energy: -122.090287 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -322.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.541455 (E_RNA) where: Base-Base interactions energy: -247.694 where: short stacking energy: -83.126 Base-Backbone interact. energy: 3.903 local terms energy: -96.750857 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 18.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -578.436663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.436663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805124 (E_RNA) where: Base-Base interactions energy: -406.683 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.009 local terms energy: -172.113782 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -52.434 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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -573.228021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.548663 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.992031 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.314 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -559.927363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.927363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050035 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.005 local terms energy: -160.598150 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.377 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: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -553.843151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.843151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969959 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.005 local terms energy: -157.186132 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -469.279698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.279698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.572852 (E_RNA) where: Base-Base interactions energy: -337.553 where: short stacking energy: -122.559 Base-Backbone interact. energy: -0.226 local terms energy: -133.793913 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -491.561422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.561422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.345021 (E_RNA) where: Base-Base interactions energy: -369.049 where: short stacking energy: -135.180 Base-Backbone interact. energy: 0.277 local terms energy: -124.572723 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 1.784 (S_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: -476.020521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.467789 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -130.379 Base-Backbone interact. energy: -0.188 local terms energy: -134.087782 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -468.653502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.653502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.148230 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -124.380 Base-Backbone interact. energy: -0.357 local terms energy: -126.498192 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.495 (S_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: -482.254020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.280008 (E_RNA) where: Base-Base interactions energy: -350.368 where: short stacking energy: -133.304 Base-Backbone interact. energy: 1.294 local terms energy: -136.206801 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -335.817712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.817712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.803135 (E_RNA) where: Base-Base interactions energy: -253.311 where: short stacking energy: -76.998 Base-Backbone interact. energy: 4.922 local terms energy: -100.414836 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 12.985 (S_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: 166 Temperature: 0.900000 Total energy: -574.134838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.134838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.437673 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.545168 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -51.287 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: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -571.483615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.483615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.879427 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.003 local terms energy: -169.502716 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.711 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: 166 Temperature: 1.000000 Total energy: -562.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.915259 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.043 local terms energy: -158.922187 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -568.855101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.060273 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.002 local terms energy: -164.686947 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -490.989393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.989393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.197286 (E_RNA) where: Base-Base interactions energy: -359.214 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.463 local terms energy: -132.520565 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -473.006773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.539222 (E_RNA) where: Base-Base interactions energy: -342.138 where: short stacking energy: -125.551 Base-Backbone interact. energy: 2.317 local terms energy: -135.717777 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -475.951394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.574091 (E_RNA) where: Base-Base interactions energy: -342.919 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.045 local terms energy: -133.609356 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.705 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -462.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.828260 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.079 local terms energy: -128.756512 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 2.665 (S_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: 166 Temperature: 1.300000 Total energy: -471.111701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.111701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353368 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -121.593 Base-Backbone interact. energy: 1.348 local terms energy: -120.490454 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -315.820621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.820621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.562492 (E_RNA) where: Base-Base interactions energy: -235.067 where: short stacking energy: -80.007 Base-Backbone interact. energy: -0.735 local terms energy: -93.759865 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 13.742 (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: 167 Temperature: 0.900000 Total energy: -580.635543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.635543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.986568 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.002 local terms energy: -167.317016 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -571.584417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.628871 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.001 local terms energy: -159.739497 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -561.169951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.486735 (E_RNA) where: Base-Base interactions energy: -404.012 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.003 local terms energy: -157.471992 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -561.734246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.370690 (E_RNA) where: Base-Base interactions energy: -400.867 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.000 local terms energy: -161.503381 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -506.339978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900496 (E_RNA) where: Base-Base interactions energy: -372.854 where: short stacking energy: -135.531 Base-Backbone interact. energy: 4.754 local terms energy: -138.800344 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -485.040834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.040834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.209098 (E_RNA) where: Base-Base interactions energy: -351.753 where: short stacking energy: -130.261 Base-Backbone interact. energy: -0.287 local terms energy: -136.169142 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -473.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.432750 (E_RNA) where: Base-Base interactions energy: -344.487 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.021 local terms energy: -131.924621 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 2.651 (S_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: 167 Temperature: 1.250000 Total energy: -474.136721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.136721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.990075 (E_RNA) where: Base-Base interactions energy: -351.658 where: short stacking energy: -129.905 Base-Backbone interact. energy: 1.336 local terms energy: -124.668797 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -471.889800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.889800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421779 (E_RNA) where: Base-Base interactions energy: -339.000 where: short stacking energy: -130.157 Base-Backbone interact. energy: -0.307 local terms energy: -135.114899 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -299.301269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.301269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.039447 (E_RNA) where: Base-Base interactions energy: -219.708 where: short stacking energy: -73.518 Base-Backbone interact. energy: 2.511 local terms energy: -91.842090 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -581.131046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444487 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.004 local terms energy: -168.683568 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -571.943713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.470864 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.003 local terms energy: -168.565206 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -49.584 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -572.901179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978843 (E_RNA) where: Base-Base interactions energy: -414.017 where: short stacking energy: -159.653 Base-Backbone interact. energy: -0.002 local terms energy: -158.959827 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -553.673575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.673575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152429 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.244 local terms energy: -156.448828 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.513 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: 168 Temperature: 1.100000 Total energy: -491.222744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.222744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.351808 (E_RNA) where: Base-Base interactions energy: -356.311 where: short stacking energy: -140.843 Base-Backbone interact. energy: -0.805 local terms energy: -137.235996 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 3.129 (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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -504.140315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.140315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609181 (E_RNA) where: Base-Base interactions energy: -363.136 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.364 local terms energy: -143.109020 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -476.345027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.115400 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -128.782 Base-Backbone interact. energy: 0.079 local terms energy: -127.379171 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -472.320688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.320688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.167884 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -124.239 Base-Backbone interact. energy: -0.919 local terms energy: -132.754978 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 2.847 (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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -449.211994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.211994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.332138 (E_RNA) where: Base-Base interactions energy: -328.145 where: short stacking energy: -116.297 Base-Backbone interact. energy: -0.008 local terms energy: -124.178948 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.075 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: 168 Temperature: 1.350000 Total energy: -283.034053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.034053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.845052 (E_RNA) where: Base-Base interactions energy: -198.443 where: short stacking energy: -69.907 Base-Backbone interact. energy: 0.431 local terms energy: -99.833125 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 14.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -571.254726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.254726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310236 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -153.953 Base-Backbone interact. energy: -0.003 local terms energy: -160.021456 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -565.682876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153550 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.006 local terms energy: -160.855433 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -565.432791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667401 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.042 local terms energy: -155.594267 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -551.517702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057211 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.009 local terms energy: -152.090743 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.379 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: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -496.530584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.530584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.992991 (E_RNA) where: Base-Base interactions energy: -362.437 where: short stacking energy: -129.294 Base-Backbone interact. energy: 0.569 local terms energy: -137.124483 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 2.462 (S_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: 169 Temperature: 1.150000 Total energy: -501.022235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.022235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.646713 (E_RNA) where: Base-Base interactions energy: -368.064 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.090 local terms energy: -135.492922 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.624 (S_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: 169 Temperature: 1.200000 Total energy: -490.183619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.183619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.338920 (E_RNA) where: Base-Base interactions energy: -355.535 where: short stacking energy: -120.624 Base-Backbone interact. energy: 2.965 local terms energy: -138.769141 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -468.125773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.125773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646174 (E_RNA) where: Base-Base interactions energy: -350.244 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.398 local terms energy: -119.004444 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -467.982040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.982040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.422025 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.548 local terms energy: -120.573241 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 5.440 (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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -278.197186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.197186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.810259 (E_RNA) where: Base-Base interactions energy: -194.857 where: short stacking energy: -69.214 Base-Backbone interact. energy: 0.592 local terms energy: -98.544741 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 14.613 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -568.908782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219995 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.014 local terms energy: -160.058061 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -51.177 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -583.353184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.353184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492704 (E_RNA) where: Base-Base interactions energy: -419.009 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.001 local terms energy: -164.482761 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -52.671 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: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -561.603787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052348 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.001 local terms energy: -155.541237 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -560.001974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394899 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.046 local terms energy: -153.458759 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.624 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: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -506.593895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.593895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.113904 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -132.264 Base-Backbone interact. energy: 1.670 local terms energy: -135.185096 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -41.218 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -495.571530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317655 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.590 local terms energy: -142.646811 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -482.655148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.655148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.461081 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.537 local terms energy: -128.474612 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.806 (S_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: 170 Temperature: 1.250000 Total energy: -478.283237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545400 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -127.011 Base-Backbone interact. energy: 1.497 local terms energy: -134.304701 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 1.262 (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: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -475.284707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.284707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.887161 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -126.999 Base-Backbone interact. energy: -1.876 local terms energy: -135.082484 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 5.602 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -340.243281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.243281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.655347 (E_RNA) where: Base-Base interactions energy: -232.766 where: short stacking energy: -83.146 Base-Backbone interact. energy: -0.505 local terms energy: -112.384412 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -574.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.875245 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.006 local terms energy: -168.101624 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -573.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.127780 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.013 local terms energy: -167.664174 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -566.964830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.057222 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.282 local terms energy: -170.461846 where: bonds (distance) C4'-P energy: -33.898 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -556.040653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.040653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119647 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.003 local terms energy: -153.952754 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -520.997369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.997369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.530600 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -135.347 Base-Backbone interact. energy: 0.460 local terms energy: -144.256007 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 2.533 (S_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: 171 Temperature: 1.150000 Total energy: -489.722189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.722189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.658867 (E_RNA) where: Base-Base interactions energy: -356.423 where: short stacking energy: -132.165 Base-Backbone interact. energy: 1.885 local terms energy: -137.120495 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. 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: -473.961178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.578553 (E_RNA) where: Base-Base interactions energy: -339.549 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.170 local terms energy: -134.859620 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -466.511543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.511543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.610460 (E_RNA) where: Base-Base interactions energy: -338.611 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.868 local terms energy: -128.130745 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -465.260776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.260776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.773679 (E_RNA) where: Base-Base interactions energy: -343.314 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.267 local terms energy: -122.192370 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -362.367174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.367174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759527 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.347 local terms energy: -106.851169 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 8.392 (S_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: 172 Temperature: 0.900000 Total energy: -575.626782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.049950 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.001 local terms energy: -169.382546 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -574.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681710 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.009 local terms energy: -164.770129 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -53.400 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -574.053254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.053254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613804 (E_RNA) where: Base-Base interactions energy: -411.545 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -163.067771 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -49.819 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: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -552.539687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689489 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -154.013 Base-Backbone interact. energy: 0.095 local terms energy: -147.934798 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -509.219558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.219558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.538379 (E_RNA) where: Base-Base interactions energy: -362.769 where: short stacking energy: -133.582 Base-Backbone interact. energy: -1.023 local terms energy: -146.745641 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -490.568756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.568756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.140508 (E_RNA) where: Base-Base interactions energy: -359.683 where: short stacking energy: -130.864 Base-Backbone interact. energy: -0.668 local terms energy: -132.789584 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -494.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768316 (E_RNA) where: Base-Base interactions energy: -358.187 where: short stacking energy: -130.140 Base-Backbone interact. energy: -0.541 local terms energy: -136.040651 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -40.533 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -476.436802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.436802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.999106 (E_RNA) where: Base-Base interactions energy: -357.137 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.426 local terms energy: -124.288004 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 4.562 (S_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: 172 Temperature: 1.300000 Total energy: -463.168652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.168652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623380 (E_RNA) where: Base-Base interactions energy: -339.461 where: short stacking energy: -124.920 Base-Backbone interact. energy: -0.131 local terms energy: -127.697863 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -378.841995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075074 (E_RNA) where: Base-Base interactions energy: -280.752 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.056 local terms energy: -107.266787 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 9.233 (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: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -570.598220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.598220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743058 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.052 local terms energy: -164.402594 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -52.274 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: 173 Temperature: 0.950000 Total energy: -569.510111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.510111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.871129 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.001 local terms energy: -157.283527 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -36.162 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -562.790920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155437 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.001 local terms energy: -159.661567 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -555.153384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559374 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.001 local terms energy: -148.273471 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.406 (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: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -510.985064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.985064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.237847 (E_RNA) where: Base-Base interactions energy: -369.176 where: short stacking energy: -136.670 Base-Backbone interact. energy: -1.120 local terms energy: -141.941279 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.253 (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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -485.232974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.232974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.388932 (E_RNA) where: Base-Base interactions energy: -347.273 where: short stacking energy: -120.842 Base-Backbone interact. energy: 1.780 local terms energy: -140.896385 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -489.527069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.527069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741100 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -134.309 Base-Backbone interact. energy: 1.007 local terms energy: -126.357294 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -486.780386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.780386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616356 (E_RNA) where: Base-Base interactions energy: -356.859 where: short stacking energy: -122.877 Base-Backbone interact. energy: -0.221 local terms energy: -130.536780 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -39.860 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -467.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.894296 (E_RNA) where: Base-Base interactions energy: -341.887 where: short stacking energy: -119.879 Base-Backbone interact. energy: -0.082 local terms energy: -128.925228 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 3.894 (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: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -406.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351318 (E_RNA) where: Base-Base interactions energy: -300.091 where: short stacking energy: -101.439 Base-Backbone interact. energy: 1.850 local terms energy: -112.109705 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -567.055752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510819 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.047 local terms energy: -162.526122 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -572.571202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.571202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.688073 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -158.924 Base-Backbone interact. energy: -0.002 local terms energy: -157.146876 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -581.085733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.085733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430156 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.002 local terms energy: -166.032088 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.203 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -554.101487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438848 (E_RNA) where: Base-Base interactions energy: -398.721 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.009 local terms energy: -155.709169 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.793 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -496.753960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012244 (E_RNA) where: Base-Base interactions energy: -351.852 where: short stacking energy: -120.914 Base-Backbone interact. energy: -1.891 local terms energy: -144.269490 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -35.162 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -499.920796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.920796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242844 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.367 local terms energy: -139.474526 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -503.270518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.900346 (E_RNA) where: Base-Base interactions energy: -355.400 where: short stacking energy: -123.226 Base-Backbone interact. energy: 1.142 local terms energy: -149.641853 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -38.156 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: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -463.501544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.501544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.607334 (E_RNA) where: Base-Base interactions energy: -337.561 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.242 local terms energy: -127.804070 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -484.182039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.182039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.787785 (E_RNA) where: Base-Base interactions energy: -352.236 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.076 local terms energy: -132.475498 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -37.331 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -401.556682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.556682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959392 (E_RNA) where: Base-Base interactions energy: -300.233 where: short stacking energy: -120.660 Base-Backbone interact. energy: 0.474 local terms energy: -117.199970 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 15.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -568.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979893 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.074 local terms energy: -166.010114 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.263 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: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -566.542240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755587 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.003 local terms energy: -162.772381 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -558.534401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.534401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845289 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.012 local terms energy: -154.802761 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -555.804657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.804657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220459 (E_RNA) where: Base-Base interactions energy: -402.969 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.003 local terms energy: -153.327337 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -511.001879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.001879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029836 (E_RNA) where: Base-Base interactions energy: -371.230 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.315 local terms energy: -140.484485 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -484.785982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.785982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.861471 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -118.068 Base-Backbone interact. energy: -0.031 local terms energy: -141.833640 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -483.376917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.532816 (E_RNA) where: Base-Base interactions energy: -349.936 where: short stacking energy: -124.406 Base-Backbone interact. energy: 0.647 local terms energy: -135.541175 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -452.026434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.026434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449602 (E_RNA) where: Base-Base interactions energy: -327.940 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.005 local terms energy: -126.505411 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 2.423 (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: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -462.294440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.294440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.706330 (E_RNA) where: Base-Base interactions energy: -347.286 where: short stacking energy: -122.169 Base-Backbone interact. energy: 0.312 local terms energy: -119.080193 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -354.863139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.863139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.552698 (E_RNA) where: Base-Base interactions energy: -243.366 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.975 local terms energy: -119.211890 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -24.983 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: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -569.210403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.210403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625655 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.124 local terms energy: -159.901608 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -568.179133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.394124 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.581 local terms energy: -174.052206 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.102 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -560.394333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.394333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.459568 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.024 local terms energy: -165.707216 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.230 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: 176 Temperature: 1.050000 Total energy: -551.764306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.764306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933253 (E_RNA) where: Base-Base interactions energy: -398.687 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.005 local terms energy: -153.462537 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -510.534441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.266391 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -130.913 Base-Backbone interact. energy: 1.640 local terms energy: -148.102361 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -494.552471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.552471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.418892 (E_RNA) where: Base-Base interactions energy: -355.164 where: short stacking energy: -132.110 Base-Backbone interact. energy: 0.150 local terms energy: -141.404375 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -465.922278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.922278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.069883 (E_RNA) where: Base-Base interactions energy: -340.670 where: short stacking energy: -125.689 Base-Backbone interact. energy: 0.186 local terms energy: -128.585958 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 3.148 (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: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -493.854349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.854349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744262 (E_RNA) where: Base-Base interactions energy: -354.239 where: short stacking energy: -126.008 Base-Backbone interact. energy: 1.098 local terms energy: -142.603596 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.890 (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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -452.992008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.992008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.001706 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -128.875 Base-Backbone interact. energy: 1.128 local terms energy: -117.202612 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -356.329396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.329396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.636574 (E_RNA) where: Base-Base interactions energy: -279.046 where: short stacking energy: -96.082 Base-Backbone interact. energy: 2.037 local terms energy: -85.702990 where: bonds (distance) C4'-P energy: -6.153 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -566.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721218 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.337 local terms energy: -160.025246 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.288 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -577.259797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.679986 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.002 local terms energy: -165.001738 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.641 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: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -570.064397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.571266 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.245 local terms energy: -154.861905 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.473 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: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.201329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.649845 (E_RNA) where: Base-Base interactions energy: -401.017 where: short stacking energy: -153.859 Base-Backbone interact. energy: -0.005 local terms energy: -152.627557 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -49.625 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: 177 Temperature: 1.100000 Total energy: -508.131987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.131987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.053914 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -137.897 Base-Backbone interact. energy: -0.869 local terms energy: -132.787585 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -498.051784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.051784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.750798 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.879 local terms energy: -136.603241 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -37.101 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: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -475.726148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.726148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553437 (E_RNA) where: Base-Base interactions energy: -349.693 where: short stacking energy: -125.406 Base-Backbone interact. energy: 0.787 local terms energy: -130.647432 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -459.220406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.220406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.307894 (E_RNA) where: Base-Base interactions energy: -336.289 where: short stacking energy: -129.207 Base-Backbone interact. energy: 0.694 local terms energy: -126.974115 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -456.732596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.304839 (E_RNA) where: Base-Base interactions energy: -321.350 where: short stacking energy: -122.320 Base-Backbone interact. energy: 4.585 local terms energy: -142.539919 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 2.572 (S_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: 177 Temperature: 1.350000 Total energy: -363.179797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.179797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198854 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -89.573 Base-Backbone interact. energy: -0.348 local terms energy: -102.903813 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -566.874555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.150792 (E_RNA) where: Base-Base interactions energy: -404.268 where: short stacking energy: -158.659 Base-Backbone interact. energy: -0.042 local terms energy: -162.840540 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -47.823 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -563.896135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086618 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -152.826 Base-Backbone interact. energy: -0.004 local terms energy: -164.421539 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -571.218250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.613708 (E_RNA) where: Base-Base interactions energy: -403.756 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.005 local terms energy: -167.852408 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -52.531 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: 178 Temperature: 1.050000 Total energy: -551.254380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.571243 (E_RNA) where: Base-Base interactions energy: -399.845 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.006 local terms energy: -151.720429 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.597 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -497.082680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.082680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.704040 (E_RNA) where: Base-Base interactions energy: -365.162 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.556 local terms energy: -134.098189 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.133 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -483.633979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620943 (E_RNA) where: Base-Base interactions energy: -359.129 where: short stacking energy: -125.999 Base-Backbone interact. energy: 2.614 local terms energy: -131.106529 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.987 (S_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: -494.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.412398 (E_RNA) where: Base-Base interactions energy: -363.044 where: short stacking energy: -125.851 Base-Backbone interact. energy: -0.018 local terms energy: -134.350490 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -36.637 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: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -468.577718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.577718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602144 (E_RNA) where: Base-Base interactions energy: -342.080 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.080 local terms energy: -131.060237 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -458.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.616909 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -117.780 Base-Backbone interact. energy: -0.000 local terms energy: -130.793345 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -348.131574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.131574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.636995 (E_RNA) where: Base-Base interactions energy: -274.851 where: short stacking energy: -101.438 Base-Backbone interact. energy: 1.657 local terms energy: -84.442943 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -570.706734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.029070 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -155.780 Base-Backbone interact. energy: -0.582 local terms energy: -169.223362 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -49.019 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -570.402277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573060 (E_RNA) where: Base-Base interactions energy: -409.061 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.004 local terms energy: -161.507909 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -561.613829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.188565 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -155.479 Base-Backbone interact. energy: -0.402 local terms energy: -161.955573 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -49.257 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -559.468537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.734242 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.000 local terms energy: -155.701491 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -495.618393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.618393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321503 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.537 local terms energy: -136.411424 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -497.529245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.529245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553564 (E_RNA) where: Base-Base interactions energy: -364.219 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.064 local terms energy: -134.270859 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -488.614488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.614488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872715 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.013 local terms energy: -139.211575 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 4.258 (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: 179 Temperature: 1.250000 Total energy: -472.860627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.860627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.405130 (E_RNA) where: Base-Base interactions energy: -349.868 where: short stacking energy: -132.173 Base-Backbone interact. energy: -0.155 local terms energy: -125.381852 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 2.545 (S_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: 179 Temperature: 1.300000 Total energy: -451.268338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.268338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.968349 (E_RNA) where: Base-Base interactions energy: -334.839 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.596 local terms energy: -116.533913 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -358.212575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.212575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.523087 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -100.407 Base-Backbone interact. energy: -1.132 local terms energy: -90.632774 where: bonds (distance) C4'-P energy: -7.686 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 6.311 (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: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -576.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771790 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.498 local terms energy: -168.204998 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -36.926 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -572.439071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043235 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -154.233 Base-Backbone interact. energy: -0.001 local terms energy: -169.343834 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -51.573 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -560.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347319 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.003 local terms energy: -165.641863 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -561.457774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810572 (E_RNA) where: Base-Base interactions energy: -408.371 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.001 local terms energy: -153.438454 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.967 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: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -507.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.728638 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -130.339 Base-Backbone interact. energy: 0.289 local terms energy: -141.840246 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -38.397 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: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -472.263662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.263662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148858 (E_RNA) where: Base-Base interactions energy: -340.674 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.233 local terms energy: -133.241178 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. 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: -484.195017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.764157 (E_RNA) where: Base-Base interactions energy: -353.210 where: short stacking energy: -128.062 Base-Backbone interact. energy: 1.695 local terms energy: -135.248935 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 2.569 (S_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: 180 Temperature: 1.250000 Total energy: -478.873421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.873421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.745700 (E_RNA) where: Base-Base interactions energy: -344.763 where: short stacking energy: -130.028 Base-Backbone interact. energy: -0.484 local terms energy: -137.498151 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 3.872 (S_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: -476.299432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.299432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.457320 (E_RNA) where: Base-Base interactions energy: -352.637 where: short stacking energy: -130.094 Base-Backbone interact. energy: 0.144 local terms energy: -125.964625 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -352.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.714909 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -91.188 Base-Backbone interact. energy: 2.732 local terms energy: -109.255558 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -571.492175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557036 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.024 local terms energy: -162.901836 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -568.359311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477207 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.042 local terms energy: -157.231795 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -50.994 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: 181 Temperature: 1.000000 Total energy: -573.042406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320338 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -159.111 Base-Backbone interact. energy: 0.063 local terms energy: -153.720827 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.480 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: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -548.482239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.482239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.960989 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.002 local terms energy: -153.341203 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.086 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -515.891080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012497 (E_RNA) where: Base-Base interactions energy: -370.606 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.580 local terms energy: -144.825863 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -41.152 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: 181 Temperature: 1.150000 Total energy: -492.849700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.849700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.531907 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -126.222 Base-Backbone interact. energy: -0.499 local terms energy: -141.047030 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.495 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: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -476.602538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.602538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.334253 (E_RNA) where: Base-Base interactions energy: -351.367 where: short stacking energy: -127.466 Base-Backbone interact. energy: 2.283 local terms energy: -128.250460 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -481.169708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102361 (E_RNA) where: Base-Base interactions energy: -338.583 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.247 local terms energy: -145.272782 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -36.890 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: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -474.811043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.811043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.403822 (E_RNA) where: Base-Base interactions energy: -353.344 where: short stacking energy: -129.404 Base-Backbone interact. energy: 2.128 local terms energy: -125.188630 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 1.593 (S_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: 181 Temperature: 1.350000 Total energy: -360.457392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.191542 (E_RNA) where: Base-Base interactions energy: -261.979 where: short stacking energy: -94.820 Base-Backbone interact. energy: 1.734 local terms energy: -110.945940 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -26.133 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -575.672906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765385 (E_RNA) where: Base-Base interactions energy: -417.192 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.001 local terms energy: -158.572673 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -566.688411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.688411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481057 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.001 local terms energy: -162.099163 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -50.259 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -557.362306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.362306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909997 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.010 local terms energy: -151.330126 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -48.134 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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -563.018697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298030 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.614221 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -512.490197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.490197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.832112 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -132.145 Base-Backbone interact. energy: 1.050 local terms energy: -143.813270 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -491.778081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.778081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.377939 (E_RNA) where: Base-Base interactions energy: -351.425 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.117 local terms energy: -144.836751 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -39.675 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -476.240237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.240237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457527 (E_RNA) where: Base-Base interactions energy: -344.531 where: short stacking energy: -124.104 Base-Backbone interact. energy: -0.613 local terms energy: -132.313925 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 1.217 (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: 182 Temperature: 1.250000 Total energy: -476.658517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.658517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.497562 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -125.455 Base-Backbone interact. energy: -0.455 local terms energy: -137.551270 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 3.839 (S_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: 182 Temperature: 1.300000 Total energy: -468.524121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.524121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.579733 (E_RNA) where: Base-Base interactions energy: -356.891 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.756 local terms energy: -114.444364 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -326.125277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.125277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.294261 (E_RNA) where: Base-Base interactions energy: -234.582 where: short stacking energy: -80.325 Base-Backbone interact. energy: -1.063 local terms energy: -98.649712 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -573.164055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549391 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.001 local terms energy: -162.937568 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -572.503808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.852666 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.001 local terms energy: -156.280822 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.244 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -562.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.631240 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.003 local terms energy: -146.100875 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.397 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -562.199539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.199539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881140 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.082 local terms energy: -154.348986 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -51.383 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: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -496.917584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.917584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560997 (E_RNA) where: Base-Base interactions energy: -364.827 where: short stacking energy: -136.945 Base-Backbone interact. energy: 1.206 local terms energy: -136.939381 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 3.643 (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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -503.823741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.823741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026816 (E_RNA) where: Base-Base interactions energy: -372.898 where: short stacking energy: -130.747 Base-Backbone interact. energy: 1.154 local terms energy: -132.283088 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -468.392680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.807912 (E_RNA) where: Base-Base interactions energy: -348.083 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.293 local terms energy: -120.432843 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -38.792 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -484.437711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.437711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.784458 (E_RNA) where: Base-Base interactions energy: -342.944 where: short stacking energy: -118.679 Base-Backbone interact. energy: 0.575 local terms energy: -144.415162 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.347 (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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -469.898037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.898037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.851587 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -129.350 Base-Backbone interact. energy: 0.986 local terms energy: -127.490672 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -366.024516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.024516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227946 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -90.172 Base-Backbone interact. energy: 0.614 local terms energy: -103.951903 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 6.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -579.594842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743785 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.001 local terms energy: -169.061533 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.894 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -570.576067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.576067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.934730 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.000 local terms energy: -163.466718 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -560.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.636325 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.002 local terms energy: -161.443875 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -49.092 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -563.948252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092132 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.003 local terms energy: -170.920582 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.560 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -510.634246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310772 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -130.242 Base-Backbone interact. energy: 1.368 local terms energy: -145.287406 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -487.810486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.916794 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -124.227 Base-Backbone interact. energy: -1.446 local terms energy: -133.940375 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -478.705981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.705981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137766 (E_RNA) where: Base-Base interactions energy: -334.775 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.699 local terms energy: -148.663795 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -456.854105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.854105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981491 (E_RNA) where: Base-Base interactions energy: -332.370 where: short stacking energy: -120.118 Base-Backbone interact. energy: 0.557 local terms energy: -130.843522 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -452.196087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.196087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.533742 (E_RNA) where: Base-Base interactions energy: -335.744 where: short stacking energy: -122.167 Base-Backbone interact. energy: 1.695 local terms energy: -119.484534 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -356.268107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.530088 (E_RNA) where: Base-Base interactions energy: -254.215 where: short stacking energy: -83.248 Base-Backbone interact. energy: 1.473 local terms energy: -116.788424 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -26.786 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -578.452006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.749599 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.000 local terms energy: -164.809914 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -577.426254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.426254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574142 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.001 local terms energy: -167.154584 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -571.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108792 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -165.175287 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -553.913545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081361 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.002 local terms energy: -158.555605 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -513.714848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.714848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435163 (E_RNA) where: Base-Base interactions energy: -379.696 where: short stacking energy: -133.661 Base-Backbone interact. energy: 2.313 local terms energy: -137.051976 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -38.733 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: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -483.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.431409 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.429 local terms energy: -130.122180 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -36.786 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -495.065524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.065524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.106049 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -129.953 Base-Backbone interact. energy: -3.157 local terms energy: -131.463066 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -489.392823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.392823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.989700 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -124.487 Base-Backbone interact. energy: -0.226 local terms energy: -132.249812 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -468.446322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.903340 (E_RNA) where: Base-Base interactions energy: -351.762 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.148 local terms energy: -118.213093 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -345.914936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.914936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.234933 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -85.099 Base-Backbone interact. energy: 2.100 local terms energy: -96.179852 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -22.489 Dist. restrs. and SS energy: 12.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -577.518584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.518584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024680 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.280 local terms energy: -167.312972 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -570.851499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.356575 (E_RNA) where: Base-Base interactions energy: -409.457 where: short stacking energy: -155.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.899060 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -549.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.384777 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -154.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.655968 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -49.171 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -557.675472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843245 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.000 local terms energy: -152.048943 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -513.274407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.703561 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -135.488 Base-Backbone interact. energy: 0.483 local terms energy: -142.298125 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.472 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: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -499.948220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226925 (E_RNA) where: Base-Base interactions energy: -362.615 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.310 local terms energy: -138.302548 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -501.864039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.352137 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -128.490 Base-Backbone interact. energy: 0.946 local terms energy: -135.091803 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -476.707688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.707688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.707009 (E_RNA) where: Base-Base interactions energy: -346.092 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.475 local terms energy: -134.140209 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 3.999 (S_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: 186 Temperature: 1.300000 Total energy: -453.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.906396 (E_RNA) where: Base-Base interactions energy: -344.241 where: short stacking energy: -123.517 Base-Backbone interact. energy: 0.088 local terms energy: -110.753023 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -38.420 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -369.752209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.752209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.437295 (E_RNA) where: Base-Base interactions energy: -266.651 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.350 local terms energy: -111.436229 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 8.685 (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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -578.678004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.841628 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.001 local terms energy: -162.781853 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.164 (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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -561.812870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.812870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.955875 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.002 local terms energy: -151.446014 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -566.803446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.803446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151761 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.696602 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -552.617018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777563 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -146.340 Base-Backbone interact. energy: -0.042 local terms energy: -155.968554 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -516.509166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.222569 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -130.893 Base-Backbone interact. energy: 1.197 local terms energy: -142.342711 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -507.269066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.705027 (E_RNA) where: Base-Base interactions energy: -366.985 where: short stacking energy: -133.527 Base-Backbone interact. energy: -0.999 local terms energy: -142.081189 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -491.159681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.159681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030851 (E_RNA) where: Base-Base interactions energy: -356.070 where: short stacking energy: -130.410 Base-Backbone interact. energy: 1.531 local terms energy: -139.491993 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 2.871 (S_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: 187 Temperature: 1.250000 Total energy: -474.582342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.582342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.794277 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.590 local terms energy: -144.044086 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -455.743413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.427269 (E_RNA) where: Base-Base interactions energy: -340.555 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.082 local terms energy: -117.363912 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -342.050365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.947931 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.269 local terms energy: -105.462620 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 14.898 (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: 188 Temperature: 0.900000 Total energy: -581.316849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.566409 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.004 local terms energy: -165.938287 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -560.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358780 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.010 local terms energy: -148.885415 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -47.629 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -560.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.403274 (E_RNA) where: Base-Base interactions energy: -407.610 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.009 local terms energy: -153.784178 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -549.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.705397 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -151.967 Base-Backbone interact. energy: -0.173 local terms energy: -151.634364 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -515.811363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.152979 (E_RNA) where: Base-Base interactions energy: -381.221 where: short stacking energy: -138.213 Base-Backbone interact. energy: 0.745 local terms energy: -135.676794 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -498.564754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.564754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657870 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.737 local terms energy: -138.470277 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.540 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -494.383511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.383511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.295321 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -126.971 Base-Backbone interact. energy: -1.729 local terms energy: -134.838617 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -472.244957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.244957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.761506 (E_RNA) where: Base-Base interactions energy: -338.644 where: short stacking energy: -117.451 Base-Backbone interact. energy: -0.027 local terms energy: -135.090449 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -37.789 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -456.536502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.536502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.483934 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -125.629 Base-Backbone interact. energy: 3.114 local terms energy: -118.420508 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 3.947 (S_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: 188 Temperature: 1.350000 Total energy: -363.519336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.519336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.441929 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -93.671 Base-Backbone interact. energy: -0.621 local terms energy: -115.445412 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 12.923 (S_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: -576.055425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.055425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.463575 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.001 local terms energy: -165.802080 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -50.728 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -571.840811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.840811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.080313 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.004 local terms energy: -164.822401 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -48.330 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: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -563.613868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000158 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.634 local terms energy: -154.872438 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -553.126318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470135 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.003 local terms energy: -148.263115 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -515.133610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.133610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681973 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.902 local terms energy: -142.275630 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -495.307910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.307910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813190 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -129.267 Base-Backbone interact. energy: 0.735 local terms energy: -135.869978 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -39.681 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -467.851806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.851806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.207220 (E_RNA) where: Base-Base interactions energy: -330.966 where: short stacking energy: -114.768 Base-Backbone interact. energy: 2.185 local terms energy: -143.426379 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 4.355 (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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -463.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.395424 (E_RNA) where: Base-Base interactions energy: -332.582 where: short stacking energy: -119.599 Base-Backbone interact. energy: 3.063 local terms energy: -135.875793 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.880 (S_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: 189 Temperature: 1.300000 Total energy: -464.831451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.831451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.677555 (E_RNA) where: Base-Base interactions energy: -340.551 where: short stacking energy: -118.492 Base-Backbone interact. energy: 1.079 local terms energy: -126.205419 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -35.001 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -404.335967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.335967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.932502 (E_RNA) where: Base-Base interactions energy: -301.146 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.221 local terms energy: -109.784121 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -27.502 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -579.480424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.480424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.656376 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.579 local terms energy: -160.967553 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -564.927000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965427 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.006 local terms energy: -156.070903 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -564.743649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.067911 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.002 local terms energy: -161.770664 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -566.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951980 (E_RNA) where: Base-Base interactions energy: -407.201 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.001 local terms energy: -159.750676 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -526.076494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072472 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -134.531 Base-Backbone interact. energy: 0.800 local terms energy: -145.871922 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -495.111173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.133607 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -132.497 Base-Backbone interact. energy: 2.752 local terms energy: -140.736412 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -493.635363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.635363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.896763 (E_RNA) where: Base-Base interactions energy: -357.422 where: short stacking energy: -123.040 Base-Backbone interact. energy: -0.775 local terms energy: -141.700426 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 6.261 (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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -462.057935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.057935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.848226 (E_RNA) where: Base-Base interactions energy: -343.518 where: short stacking energy: -119.459 Base-Backbone interact. energy: 1.937 local terms energy: -122.267312 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 1.790 (S_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: 190 Temperature: 1.300000 Total energy: -461.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.108596 (E_RNA) where: Base-Base interactions energy: -342.233 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.632 local terms energy: -122.244048 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -385.975598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.975598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.625952 (E_RNA) where: Base-Base interactions energy: -279.010 where: short stacking energy: -92.469 Base-Backbone interact. energy: 0.996 local terms energy: -111.263416 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -581.874323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.874323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077945 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.001 local terms energy: -173.596599 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -34.635 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -48.076 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -568.323508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.323508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463326 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.042 local terms energy: -166.822455 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.784 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: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -562.293574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.522567 (E_RNA) where: Base-Base interactions energy: -403.793 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.001 local terms energy: -158.728689 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -47.220 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -551.777832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009205 (E_RNA) where: Base-Base interactions energy: -394.734 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.768 local terms energy: -156.506898 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.757 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -500.245521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.245521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.881878 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -133.575 Base-Backbone interact. energy: 2.632 local terms energy: -123.786324 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -501.337659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.337659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.518078 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -139.014 Base-Backbone interact. energy: 3.668 local terms energy: -130.941037 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -486.666909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.666909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164151 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -121.745 Base-Backbone interact. energy: 1.256 local terms energy: -145.496530 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 2.497 (S_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: 191 Temperature: 1.250000 Total energy: -474.650363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679853 (E_RNA) where: Base-Base interactions energy: -353.825 where: short stacking energy: -125.637 Base-Backbone interact. energy: 3.495 local terms energy: -128.349825 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -462.441678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.441678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925000 (E_RNA) where: Base-Base interactions energy: -348.276 where: short stacking energy: -124.265 Base-Backbone interact. energy: 0.437 local terms energy: -119.085549 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -380.896675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.896675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330342 (E_RNA) where: Base-Base interactions energy: -279.774 where: short stacking energy: -96.893 Base-Backbone interact. energy: 0.476 local terms energy: -106.032435 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -573.919803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.919803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.103000 (E_RNA) where: Base-Base interactions energy: -407.158 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.944226 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -51.710 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: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -576.814730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252081 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.000 local terms energy: -162.013154 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -49.977 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -555.432168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.677661 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.001 local terms energy: -147.978163 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.633 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: 192 Temperature: 1.050000 Total energy: -553.177334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952315 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.010 local terms energy: -153.535082 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.775 (S_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: -521.599066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.599066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992722 (E_RNA) where: Base-Base interactions energy: -372.211 where: short stacking energy: -139.617 Base-Backbone interact. energy: 1.205 local terms energy: -151.986325 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.394 (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: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -508.757486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085374 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.245 local terms energy: -130.795576 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -42.547 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -502.671806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.671806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.942397 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -136.922 Base-Backbone interact. energy: 0.533 local terms energy: -143.999381 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -37.719 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -477.990038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.990038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.434570 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -126.481 Base-Backbone interact. energy: 4.402 local terms energy: -128.642641 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -467.396238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.396238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.669869 (E_RNA) where: Base-Base interactions energy: -341.791 where: short stacking energy: -118.299 Base-Backbone interact. energy: 0.748 local terms energy: -127.626695 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -378.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.006756 (E_RNA) where: Base-Base interactions energy: -281.840 where: short stacking energy: -91.812 Base-Backbone interact. energy: -0.413 local terms energy: -104.773062 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -30.106 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -573.366631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599042 (E_RNA) where: Base-Base interactions energy: -415.132 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.001 local terms energy: -158.465550 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -48.920 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -563.291184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671360 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.031 local terms energy: -154.573530 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.734 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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -564.376201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.553887 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.001 local terms energy: -155.256844 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -559.469628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660247 (E_RNA) where: Base-Base interactions energy: -397.602 where: short stacking energy: -151.391 Base-Backbone interact. energy: 0.470 local terms energy: -162.527875 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.440 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -499.030804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.030804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754411 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -130.376 Base-Backbone interact. energy: 7.292 local terms energy: -138.512195 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -508.510352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.510352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041875 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -139.440 Base-Backbone interact. energy: 0.823 local terms energy: -141.762780 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -483.313656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.313656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.278430 (E_RNA) where: Base-Base interactions energy: -350.966 where: short stacking energy: -126.589 Base-Backbone interact. energy: 0.281 local terms energy: -134.593208 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -483.030399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.459696 (E_RNA) where: Base-Base interactions energy: -351.270 where: short stacking energy: -131.258 Base-Backbone interact. energy: 2.133 local terms energy: -136.323256 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.565 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: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -460.095370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.095370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.113096 (E_RNA) where: Base-Base interactions energy: -336.810 where: short stacking energy: -119.363 Base-Backbone interact. energy: 0.217 local terms energy: -127.519818 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -369.459545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.459545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.497767 (E_RNA) where: Base-Base interactions energy: -270.586 where: short stacking energy: -81.845 Base-Backbone interact. energy: 0.947 local terms energy: -106.964147 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -568.266181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485571 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.002 local terms energy: -162.672063 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -568.314365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.314365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637541 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.008 local terms energy: -162.144462 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.676 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -558.507159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.507159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178427 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.001 local terms energy: -160.198676 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -50.568 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -563.387462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.387462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892695 (E_RNA) where: Base-Base interactions energy: -399.884 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.001 local terms energy: -164.007647 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.811 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: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -511.898974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.898974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658146 (E_RNA) where: Base-Base interactions energy: -363.891 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.066 local terms energy: -150.557857 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.014952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786471 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -137.340 Base-Backbone interact. energy: 1.273 local terms energy: -144.024356 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -475.762175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209029 (E_RNA) where: Base-Base interactions energy: -355.346 where: short stacking energy: -125.586 Base-Backbone interact. energy: 1.132 local terms energy: -121.994400 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -480.643149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.643149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.174004 (E_RNA) where: Base-Base interactions energy: -348.511 where: short stacking energy: -125.845 Base-Backbone interact. energy: 0.641 local terms energy: -133.304094 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.084 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -451.648831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.648831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.867105 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -122.703 Base-Backbone interact. energy: 2.346 local terms energy: -124.442596 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -355.048938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.048938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.464626 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.571 local terms energy: -105.540159 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 5.416 (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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -579.032346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.032346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456684 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.002 local terms energy: -169.054416 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -567.004557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.180480 (E_RNA) where: Base-Base interactions energy: -412.180 where: short stacking energy: -157.386 Base-Backbone interact. energy: -0.001 local terms energy: -154.999675 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.376 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: 195 Temperature: 1.000000 Total energy: -562.178674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.314698 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.137 local terms energy: -159.193426 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -555.591316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163235 (E_RNA) where: Base-Base interactions energy: -396.803 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.000 local terms energy: -159.360161 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -516.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.353593 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -137.254 Base-Backbone interact. energy: 1.735 local terms energy: -147.565706 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -42.227 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -504.736409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.736409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.785243 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.674 local terms energy: -151.255418 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -484.129265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.129265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651246 (E_RNA) where: Base-Base interactions energy: -352.860 where: short stacking energy: -119.673 Base-Backbone interact. energy: 4.391 local terms energy: -138.181805 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 2.522 (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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -478.864427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.864427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.922170 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -124.360 Base-Backbone interact. energy: 0.216 local terms energy: -130.077563 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -470.889010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856224 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -124.522 Base-Backbone interact. energy: 1.657 local terms energy: -122.002609 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -371.210972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081207 (E_RNA) where: Base-Base interactions energy: -271.919 where: short stacking energy: -87.323 Base-Backbone interact. energy: -1.225 local terms energy: -106.936470 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -572.313631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.313631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441407 (E_RNA) where: Base-Base interactions energy: -409.147 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.002 local terms energy: -163.292681 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -49.415 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -568.095318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401016 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.122 local terms energy: -158.366325 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -48.785 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -562.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930579 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.000 local terms energy: -156.142924 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -555.812565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379628 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.090 local terms energy: -155.866545 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -497.180149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.180149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164858 (E_RNA) where: Base-Base interactions energy: -359.010 where: short stacking energy: -130.517 Base-Backbone interact. energy: 1.359 local terms energy: -141.514339 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.169 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: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -500.907997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.907997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.238456 (E_RNA) where: Base-Base interactions energy: -366.903 where: short stacking energy: -142.007 Base-Backbone interact. energy: 1.665 local terms energy: -137.202488 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -478.003629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.003629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.727202 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -117.454 Base-Backbone interact. energy: -0.024 local terms energy: -132.238682 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -469.960990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.960990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.479123 (E_RNA) where: Base-Base interactions energy: -330.804 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.702 local terms energy: -140.973167 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 2.518 (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: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -480.498684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.537482 (E_RNA) where: Base-Base interactions energy: -348.466 where: short stacking energy: -131.906 Base-Backbone interact. energy: 1.895 local terms energy: -135.966512 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 2.039 (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: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -352.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.416748 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -86.012 Base-Backbone interact. energy: 2.715 local terms energy: -110.960825 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -574.731731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.936003 (E_RNA) where: Base-Base interactions energy: -410.194 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.008 local terms energy: -164.733063 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.023 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: 197 Temperature: 0.950000 Total energy: -572.498870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.498870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696926 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.000 local terms energy: -158.773915 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.307 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -552.201456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.201456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.877434 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.001 local terms energy: -152.385832 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -546.020390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629488 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.010 local terms energy: -147.509881 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -500.615430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.459004 (E_RNA) where: Base-Base interactions energy: -364.010 where: short stacking energy: -133.237 Base-Backbone interact. energy: 0.295 local terms energy: -137.743837 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -485.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.769472 (E_RNA) where: Base-Base interactions energy: -347.584 where: short stacking energy: -128.078 Base-Backbone interact. energy: -2.204 local terms energy: -137.981910 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -496.910448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.910448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.044120 (E_RNA) where: Base-Base interactions energy: -370.453 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.474 local terms energy: -127.117306 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -478.358394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.358394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076940 (E_RNA) where: Base-Base interactions energy: -350.635 where: short stacking energy: -120.633 Base-Backbone interact. energy: 4.378 local terms energy: -132.819808 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.746 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -474.788095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.196639 (E_RNA) where: Base-Base interactions energy: -346.005 where: short stacking energy: -127.188 Base-Backbone interact. energy: -0.231 local terms energy: -131.960166 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 3.409 (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: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -343.770728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.770728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.123373 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -85.688 Base-Backbone interact. energy: 0.065 local terms energy: -102.088283 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 7.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -588.672619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.672619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737436 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.011 local terms energy: -162.350399 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -50.843 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: 198 Temperature: 0.950000 Total energy: -567.463203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850114 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.001 local terms energy: -161.271031 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.047 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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -545.998910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.706710 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.285 local terms energy: -151.418021 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -50.908 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -537.931842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.656143 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.001 local terms energy: -148.539133 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -502.951461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.315464 (E_RNA) where: Base-Base interactions energy: -359.989 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.143 local terms energy: -145.183912 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 2.364 (S_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: 198 Temperature: 1.150000 Total energy: -490.530536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.530536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.989870 (E_RNA) where: Base-Base interactions energy: -357.904 where: short stacking energy: -133.473 Base-Backbone interact. energy: 1.802 local terms energy: -135.072393 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -489.416435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.416435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.805878 (E_RNA) where: Base-Base interactions energy: -365.795 where: short stacking energy: -127.721 Base-Backbone interact. energy: 1.201 local terms energy: -128.211994 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 3.389 (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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -472.829408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.829408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.345488 (E_RNA) where: Base-Base interactions energy: -343.349 where: short stacking energy: -126.874 Base-Backbone interact. energy: -0.574 local terms energy: -130.422230 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.516 (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: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -463.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.851336 (E_RNA) where: Base-Base interactions energy: -346.272 where: short stacking energy: -126.345 Base-Backbone interact. energy: -0.801 local terms energy: -121.778166 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 5.597 (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: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -341.440326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.440326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281509 (E_RNA) where: Base-Base interactions energy: -262.023 where: short stacking energy: -93.543 Base-Backbone interact. energy: 2.500 local terms energy: -95.758614 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 13.841 (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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -579.989415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122188 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.000 local terms energy: -163.109882 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -566.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372081 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -151.181 Base-Backbone interact. energy: -0.001 local terms energy: -158.614953 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -551.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359740 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.050 local terms energy: -151.246378 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -536.929267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.929267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372825 (E_RNA) where: Base-Base interactions energy: -397.518 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.001 local terms energy: -139.853518 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -47.529 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -506.842424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.842424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460298 (E_RNA) where: Base-Base interactions energy: -368.157 where: short stacking energy: -134.189 Base-Backbone interact. energy: 0.655 local terms energy: -139.957515 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -40.136 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -463.952386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.952386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128873 (E_RNA) where: Base-Base interactions energy: -337.210 where: short stacking energy: -117.701 Base-Backbone interact. energy: 2.943 local terms energy: -131.363828 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -475.887088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815770 (E_RNA) where: Base-Base interactions energy: -353.377 where: short stacking energy: -127.468 Base-Backbone interact. energy: 1.554 local terms energy: -125.992902 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 1.929 (S_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: 199 Temperature: 1.250000 Total energy: -484.716390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.716390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.188296 (E_RNA) where: Base-Base interactions energy: -359.115 where: short stacking energy: -127.906 Base-Backbone interact. energy: -2.359 local terms energy: -126.714533 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 3.472 (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: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -461.712395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.712395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.329204 (E_RNA) where: Base-Base interactions energy: -335.749 where: short stacking energy: -116.364 Base-Backbone interact. energy: -2.213 local terms energy: -126.367588 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 2.617 (S_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: 199 Temperature: 1.350000 Total energy: -296.618083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.618083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.339200 (E_RNA) where: Base-Base interactions energy: -204.295 where: short stacking energy: -71.920 Base-Backbone interact. energy: -1.386 local terms energy: -108.657886 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 17.721 (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: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -576.968280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.685599 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -157.541 Base-Backbone interact. energy: -0.006 local terms energy: -169.533389 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -52.228 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: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -572.235685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532161 (E_RNA) where: Base-Base interactions energy: -415.526 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.216 local terms energy: -156.790542 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -555.861474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.861474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.147422 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.122 local terms energy: -146.452172 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.975 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: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -530.735227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.735227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.903922 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.012 local terms energy: -142.762066 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.785 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -515.997643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.997643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.471775 (E_RNA) where: Base-Base interactions energy: -368.303 where: short stacking energy: -132.408 Base-Backbone interact. energy: 0.877 local terms energy: -149.046197 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -487.309351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.581971 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -128.719 Base-Backbone interact. energy: -1.020 local terms energy: -134.375551 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -40.895 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -482.751134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.939558 (E_RNA) where: Base-Base interactions energy: -335.701 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.486 local terms energy: -149.752899 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 3.188 (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: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -473.805318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.805318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.486821 (E_RNA) where: Base-Base interactions energy: -354.581 where: short stacking energy: -129.097 Base-Backbone interact. energy: 0.611 local terms energy: -121.249593 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -468.364097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.364097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.716606 (E_RNA) where: Base-Base interactions energy: -351.554 where: short stacking energy: -125.633 Base-Backbone interact. energy: 5.668 local terms energy: -124.830630 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -339.364752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.364752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.395388 (E_RNA) where: Base-Base interactions energy: -258.575 where: short stacking energy: -91.463 Base-Backbone interact. energy: -0.449 local terms energy: -97.371062 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 17.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -572.945894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.945894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077427 (E_RNA) where: Base-Base interactions energy: -416.172 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.001 local terms energy: -156.903755 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -49.188 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: 201 Temperature: 0.950000 Total energy: -574.688512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263253 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.005 local terms energy: -163.639631 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -560.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311472 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.002 local terms energy: -163.168531 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.726 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: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.567801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.939165 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.072 local terms energy: -144.210318 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -42.350 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: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -498.557516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520623 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -132.572 Base-Backbone interact. energy: -2.280 local terms energy: -137.565560 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 3.963 (S_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: 201 Temperature: 1.150000 Total energy: -500.752943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.752943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944920 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.418 local terms energy: -138.743616 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 7.192 (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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -488.560744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798709 (E_RNA) where: Base-Base interactions energy: -350.414 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.195 local terms energy: -143.189368 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -473.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.323936 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -124.963 Base-Backbone interact. energy: -0.022 local terms energy: -140.020000 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 4.344 (S_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: 201 Temperature: 1.300000 Total energy: -461.001198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.001198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.622870 (E_RNA) where: Base-Base interactions energy: -329.541 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.964 local terms energy: -135.629455 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -297.632522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.632522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.564740 (E_RNA) where: Base-Base interactions energy: -218.071 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.137 local terms energy: -93.357140 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 13.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -568.858884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.858884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130365 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.003 local terms energy: -162.459462 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.358 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: 202 Temperature: 0.950000 Total energy: -566.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.238537 (E_RNA) where: Base-Base interactions energy: -416.304 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.000 local terms energy: -149.946621 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -563.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.775241 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.280 local terms energy: -150.267617 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.819 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -543.447973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714278 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.036 local terms energy: -149.076576 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -503.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198710 (E_RNA) where: Base-Base interactions energy: -353.751 where: short stacking energy: -136.067 Base-Backbone interact. energy: 1.865 local terms energy: -153.312731 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -498.434876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.434876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.250337 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -142.995 Base-Backbone interact. energy: -0.742 local terms energy: -127.286940 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -496.719603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.719603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.115569 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -134.488 Base-Backbone interact. energy: 0.665 local terms energy: -129.781404 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -466.385770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.385770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.657738 (E_RNA) where: Base-Base interactions energy: -347.017 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.165 local terms energy: -120.475260 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -456.565205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.565205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.658530 (E_RNA) where: Base-Base interactions energy: -334.671 where: short stacking energy: -127.215 Base-Backbone interact. energy: 1.754 local terms energy: -125.918534 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -280.568055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.568055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.942331 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -65.845 Base-Backbone interact. energy: 0.876 local terms energy: -96.986618 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 14.374 (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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -567.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.808925 (E_RNA) where: Base-Base interactions energy: -412.070 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.029 local terms energy: -155.709965 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -568.018656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.018656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452627 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.168 local terms energy: -163.273777 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.462 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -555.131113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332084 (E_RNA) where: Base-Base interactions energy: -398.987 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.005 local terms energy: -156.339866 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -504.660522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.660522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.493013 (E_RNA) where: Base-Base interactions energy: -369.669 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.927 local terms energy: -136.897617 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -536.330588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.330588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795339 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -140.057 Base-Backbone interact. energy: -0.002 local terms energy: -150.242222 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -497.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.059721 (E_RNA) where: Base-Base interactions energy: -368.459 where: short stacking energy: -128.572 Base-Backbone interact. energy: 0.265 local terms energy: -130.865450 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -490.096781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245775 (E_RNA) where: Base-Base interactions energy: -361.976 where: short stacking energy: -132.351 Base-Backbone interact. energy: -0.273 local terms energy: -127.996657 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -479.406311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.406311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.530180 (E_RNA) where: Base-Base interactions energy: -343.484 where: short stacking energy: -129.753 Base-Backbone interact. energy: -0.625 local terms energy: -136.421663 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -463.836062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620371 (E_RNA) where: Base-Base interactions energy: -350.768 where: short stacking energy: -129.397 Base-Backbone interact. energy: 0.870 local terms energy: -114.722005 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.143 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -291.128063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.128063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.296221 (E_RNA) where: Base-Base interactions energy: -202.346 where: short stacking energy: -60.028 Base-Backbone interact. energy: 0.491 local terms energy: -97.441597 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -579.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104746 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.003 local terms energy: -158.172994 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.768 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -562.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.238716 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -150.180 Base-Backbone interact. energy: 0.123 local terms energy: -159.663663 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.389 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -556.238033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.238033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.520751 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.002 local terms energy: -154.264468 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -503.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.112827 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -133.765 Base-Backbone interact. energy: -1.428 local terms energy: -137.278562 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -41.794 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -540.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.154625 (E_RNA) where: Base-Base interactions energy: -387.942 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.005 local terms energy: -153.207499 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.196 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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -498.531418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385760 (E_RNA) where: Base-Base interactions energy: -365.900 where: short stacking energy: -135.544 Base-Backbone interact. energy: 0.877 local terms energy: -134.363091 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.854 (S_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: 204 Temperature: 1.200000 Total energy: -482.229860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.844239 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -127.820 Base-Backbone interact. energy: -1.825 local terms energy: -130.671569 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 1.614 (S_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: 204 Temperature: 1.250000 Total energy: -477.673257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025316 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -133.542 Base-Backbone interact. energy: 3.046 local terms energy: -131.236727 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -466.183113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.183113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429492 (E_RNA) where: Base-Base interactions energy: -344.134 where: short stacking energy: -122.006 Base-Backbone interact. energy: -0.775 local terms energy: -125.521301 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 4.246 (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: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -264.600592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.600592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.000196 (E_RNA) where: Base-Base interactions energy: -195.677 where: short stacking energy: -58.046 Base-Backbone interact. energy: 0.181 local terms energy: -89.504080 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 20.400 (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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -572.595421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.595421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642092 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.226 local terms energy: -164.028832 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.040 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: 205 Temperature: 0.950000 Total energy: -571.151945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061152 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.003 local terms energy: -159.884492 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -51.360 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -557.193457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891633 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.004 local terms energy: -162.365736 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -550.998232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.161544 (E_RNA) where: Base-Base interactions energy: -401.644 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.080 local terms energy: -149.437959 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -49.519 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -512.889281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.576326 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -131.768 Base-Backbone interact. energy: -0.596 local terms energy: -150.650698 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -42.892 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -503.960824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.960824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.553910 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -129.952 Base-Backbone interact. energy: 2.861 local terms energy: -140.472292 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -475.927191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.506110 (E_RNA) where: Base-Base interactions energy: -351.555 where: short stacking energy: -121.887 Base-Backbone interact. energy: 3.187 local terms energy: -132.138049 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 4.579 (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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -478.170919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.170919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.175546 (E_RNA) where: Base-Base interactions energy: -353.107 where: short stacking energy: -127.223 Base-Backbone interact. energy: 0.505 local terms energy: -127.573923 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -466.659244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.659244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.221525 (E_RNA) where: Base-Base interactions energy: -331.912 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.380 local terms energy: -135.929151 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -266.378562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.378562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.527688 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -69.481 Base-Backbone interact. energy: 2.109 local terms energy: -86.054654 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 15.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -575.512103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.680239 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -156.629098 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -562.350601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.350601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.540056 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -156.392 Base-Backbone interact. energy: -0.002 local terms energy: -157.284241 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.580 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: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -558.288674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601630 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.004 local terms energy: -162.121893 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.795 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -550.227075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.227075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.625306 (E_RNA) where: Base-Base interactions energy: -402.310 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.004 local terms energy: -148.311387 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -49.010 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -511.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.514266 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -136.812 Base-Backbone interact. energy: 0.261 local terms energy: -140.202678 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.905 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: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -512.328640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.328640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416296 (E_RNA) where: Base-Base interactions energy: -370.957 where: short stacking energy: -141.937 Base-Backbone interact. energy: 3.322 local terms energy: -145.780400 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -484.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629293 (E_RNA) where: Base-Base interactions energy: -356.037 where: short stacking energy: -124.317 Base-Backbone interact. energy: -0.078 local terms energy: -132.514580 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 3.805 (S_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: -475.416693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.416693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.562240 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -131.997 Base-Backbone interact. energy: 1.495 local terms energy: -127.065949 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -38.362 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -469.788128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.788128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810125 (E_RNA) where: Base-Base interactions energy: -341.086 where: short stacking energy: -120.351 Base-Backbone interact. energy: -0.055 local terms energy: -129.669792 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -294.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.179042 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -82.302 Base-Backbone interact. energy: 1.326 local terms energy: -116.107366 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 18.859 (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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -579.378501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439965 (E_RNA) where: Base-Base interactions energy: -419.513 where: short stacking energy: -156.877 Base-Backbone interact. energy: -0.005 local terms energy: -159.921498 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -576.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235328 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.286 local terms energy: -162.445294 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.286 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: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -557.333249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802328 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -153.716 Base-Backbone interact. energy: -0.003 local terms energy: -152.226053 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.960 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: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -553.454217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989676 (E_RNA) where: Base-Base interactions energy: -399.900 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.088698 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.392 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: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -515.833208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562063 (E_RNA) where: Base-Base interactions energy: -378.443 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.321 local terms energy: -137.797709 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -40.195 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -493.947803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.905921 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.456 local terms energy: -130.327033 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.958 (S_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: 207 Temperature: 1.200000 Total energy: -510.612473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.984365 (E_RNA) where: Base-Base interactions energy: -371.626 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.092 local terms energy: -140.265801 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 1.372 (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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -486.834510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.834510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.426254 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -127.570 Base-Backbone interact. energy: 0.831 local terms energy: -128.166085 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.617 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: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -466.933201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.933201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238184 (E_RNA) where: Base-Base interactions energy: -330.324 where: short stacking energy: -124.328 Base-Backbone interact. energy: 1.553 local terms energy: -140.467671 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.597 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: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -298.836662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.761803 (E_RNA) where: Base-Base interactions energy: -203.262 where: short stacking energy: -67.049 Base-Backbone interact. energy: -2.462 local terms energy: -105.037971 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 11.925 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -580.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.494534 (E_RNA) where: Base-Base interactions energy: -417.933 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.000 local terms energy: -162.934001 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -569.115800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.115800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506713 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.000 local terms energy: -159.597482 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -553.194925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450014 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.030 local terms energy: -146.518995 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.830 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -547.858652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.858652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.082515 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.001 local terms energy: -154.898191 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -50.833 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: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -515.456866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.456866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.003485 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.353 local terms energy: -129.304671 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.252 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -501.481298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.910722 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.081 local terms energy: -138.742002 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -38.184 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -490.371558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.371558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.435423 (E_RNA) where: Base-Base interactions energy: -358.288 where: short stacking energy: -125.690 Base-Backbone interact. energy: 5.645 local terms energy: -139.791993 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -498.024483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.293228 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -133.184 Base-Backbone interact. energy: 1.050 local terms energy: -134.658414 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -462.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.551819 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -124.536 Base-Backbone interact. energy: 0.989 local terms energy: -127.271190 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 2.249 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -272.891734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.891734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883016 (E_RNA) where: Base-Base interactions energy: -206.308 where: short stacking energy: -69.573 Base-Backbone interact. energy: -0.834 local terms energy: -90.741616 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 24.991 (S_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: 209 Temperature: 0.900000 Total energy: -571.585636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.685156 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.124 local terms energy: -159.418222 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -570.361319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671270 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.007 local terms energy: -159.275579 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -570.291115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373594 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.001 local terms energy: -164.863047 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -547.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702441 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -143.048 Base-Backbone interact. energy: -0.019 local terms energy: -151.247266 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -507.338342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.338342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.841920 (E_RNA) where: Base-Base interactions energy: -370.148 where: short stacking energy: -142.270 Base-Backbone interact. energy: -0.925 local terms energy: -136.768778 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.291 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -493.791541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.791541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.610915 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -129.082 Base-Backbone interact. energy: -0.010 local terms energy: -134.406800 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -37.064 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: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -479.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.783737 (E_RNA) where: Base-Base interactions energy: -340.396 where: short stacking energy: -124.103 Base-Backbone interact. energy: -1.332 local terms energy: -140.113440 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -495.144022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.144022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831646 (E_RNA) where: Base-Base interactions energy: -364.661 where: short stacking energy: -133.322 Base-Backbone interact. energy: 5.725 local terms energy: -136.895418 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.238 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: 209 Temperature: 1.300000 Total energy: -450.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.611762 (E_RNA) where: Base-Base interactions energy: -319.048 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.234 local terms energy: -135.330430 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -35.777 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: 209 Temperature: 1.350000 Total energy: -299.010485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.010485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.958268 (E_RNA) where: Base-Base interactions energy: -231.160 where: short stacking energy: -62.899 Base-Backbone interact. energy: 5.300 local terms energy: -88.098503 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -12.222 Dist. restrs. and SS energy: 14.948 (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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -578.137989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474153 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.224526 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -51.709 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -562.946290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.103834 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.291 local terms energy: -149.997217 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.022 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -557.113020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694141 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.004 local terms energy: -150.013776 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -563.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518739 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.346 local terms energy: -152.420668 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -508.529585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403039 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.322 local terms energy: -138.919453 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -507.510285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.510285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007329 (E_RNA) where: Base-Base interactions energy: -364.145 where: short stacking energy: -134.529 Base-Backbone interact. energy: -0.043 local terms energy: -143.818369 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.330 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: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -498.525860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.525860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878075 (E_RNA) where: Base-Base interactions energy: -371.977 where: short stacking energy: -137.891 Base-Backbone interact. energy: 0.024 local terms energy: -126.925478 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -39.093 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -473.855675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.855675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.362906 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -133.525 Base-Backbone interact. energy: 1.122 local terms energy: -121.813137 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -458.762750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.762750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.725098 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -122.493 Base-Backbone interact. energy: 1.080 local terms energy: -119.722510 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.962 (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: 210 Temperature: 1.350000 Total energy: -305.785151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.785151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226437 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.545 local terms energy: -98.486137 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 7.441 (S_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: 211 Temperature: 0.900000 Total energy: -587.537606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770074 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.238 local terms energy: -168.397483 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -566.286960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.286960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617231 (E_RNA) where: Base-Base interactions energy: -413.758 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.239 local terms energy: -152.620214 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -559.451127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.451127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573022 (E_RNA) where: Base-Base interactions energy: -411.162 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.002 local terms energy: -148.408821 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.959 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -551.389378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.389378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516814 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.291 local terms energy: -148.050266 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -496.925988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.925988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.447935 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -131.922 Base-Backbone interact. energy: 2.994 local terms energy: -127.939450 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.522 (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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -509.477923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.477923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293357 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.008 local terms energy: -135.491801 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -494.765117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.765117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037617 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -127.019 Base-Backbone interact. energy: -0.246 local terms energy: -130.184238 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -452.757842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.757842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.447555 (E_RNA) where: Base-Base interactions energy: -344.932 where: short stacking energy: -128.108 Base-Backbone interact. energy: 6.915 local terms energy: -116.746956 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -469.728971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.182184 (E_RNA) where: Base-Base interactions energy: -359.123 where: short stacking energy: -126.924 Base-Backbone interact. energy: -0.388 local terms energy: -111.681831 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -343.791610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.791610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.302787 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -85.726 Base-Backbone interact. energy: 6.507 local terms energy: -101.925419 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 12.511 (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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -577.822725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140478 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.000 local terms energy: -163.768265 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -571.867124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.355784 (E_RNA) where: Base-Base interactions energy: -406.642 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.001 local terms energy: -166.386521 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.444955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.444955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821474 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.005 local terms energy: -158.334322 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -564.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.869224 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.515851 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.361 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -501.564535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.564535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.067704 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -140.136 Base-Backbone interact. energy: 0.882 local terms energy: -130.458314 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -36.233 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.011873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.011873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510827 (E_RNA) where: Base-Base interactions energy: -388.466 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.003 local terms energy: -139.505751 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -496.533649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.870502 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -129.664 Base-Backbone interact. energy: 0.440 local terms energy: -138.735950 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -473.926338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.958800 (E_RNA) where: Base-Base interactions energy: -351.213 where: short stacking energy: -126.972 Base-Backbone interact. energy: -0.018 local terms energy: -123.727327 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -36.874 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -450.938351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.938351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.676382 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -124.688 Base-Backbone interact. energy: 0.347 local terms energy: -120.141871 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -360.245419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.245419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.975998 (E_RNA) where: Base-Base interactions energy: -277.760 where: short stacking energy: -95.104 Base-Backbone interact. energy: 2.655 local terms energy: -91.870927 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -1.775 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -573.734796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047652 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.353502 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -568.570503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.938719 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.000 local terms energy: -168.235243 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.888 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -553.330815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817704 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.008 local terms energy: -151.794002 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -558.200638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674927 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.589 local terms energy: -156.014307 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -48.204 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -498.782023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.782023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889343 (E_RNA) where: Base-Base interactions energy: -359.662 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.376 local terms energy: -143.851654 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -533.717515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.070977 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.001 local terms energy: -144.838900 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -502.719961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.168397 (E_RNA) where: Base-Base interactions energy: -361.628 where: short stacking energy: -129.366 Base-Backbone interact. energy: -0.501 local terms energy: -142.039439 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -40.385 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -474.598693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.059276 (E_RNA) where: Base-Base interactions energy: -341.732 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.108 local terms energy: -137.219424 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -468.854924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.854924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.266343 (E_RNA) where: Base-Base interactions energy: -332.125 where: short stacking energy: -109.062 Base-Backbone interact. energy: -1.723 local terms energy: -140.067278 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -367.268531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.268531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.035891 (E_RNA) where: Base-Base interactions energy: -262.070 where: short stacking energy: -93.117 Base-Backbone interact. energy: -0.862 local terms energy: -109.104158 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -576.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430784 (E_RNA) where: Base-Base interactions energy: -409.185 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.000 local terms energy: -167.245706 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.151 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -572.967879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195561 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.002 local terms energy: -161.323221 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.476 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -564.853004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.853004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267749 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.248 local terms energy: -166.151554 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.566 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -550.498566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.498566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016904 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.003 local terms energy: -149.762855 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.636 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -544.960737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.960737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.362986 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.002 local terms energy: -147.649488 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -493.759204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.871188 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -132.707 Base-Backbone interact. energy: -0.261 local terms energy: -139.512698 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 4.112 (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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -482.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.306757 (E_RNA) where: Base-Base interactions energy: -341.923 where: short stacking energy: -129.769 Base-Backbone interact. energy: 1.675 local terms energy: -145.059041 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.604 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: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -501.812135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.061302 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -140.101 Base-Backbone interact. energy: 0.745 local terms energy: -135.199780 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -457.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.322508 (E_RNA) where: Base-Base interactions energy: -338.919 where: short stacking energy: -124.250 Base-Backbone interact. energy: 2.609 local terms energy: -125.154115 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -351.767511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.767511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.866179 (E_RNA) where: Base-Base interactions energy: -269.510 where: short stacking energy: -96.692 Base-Backbone interact. energy: 1.128 local terms energy: -91.484414 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -578.213893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.512851 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.217931 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.152 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: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -566.224129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595136 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.002 local terms energy: -163.200032 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -560.536263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.536263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.573684 (E_RNA) where: Base-Base interactions energy: -403.563 where: short stacking energy: -157.231 Base-Backbone interact. energy: -0.002 local terms energy: -157.008439 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -553.675562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.675562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037486 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.004 local terms energy: -152.085104 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -546.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.626990 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.003 local terms energy: -140.620953 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -476.949413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.949413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134300 (E_RNA) where: Base-Base interactions energy: -340.448 where: short stacking energy: -126.351 Base-Backbone interact. energy: 0.344 local terms energy: -138.030432 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -496.609473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.609473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032253 (E_RNA) where: Base-Base interactions energy: -354.308 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.682 local terms energy: -144.042478 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -493.344900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.283972 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.249 local terms energy: -133.082557 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -456.023371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.023371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.416363 (E_RNA) where: Base-Base interactions energy: -341.007 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.654 local terms energy: -119.716231 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -361.603696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.928688 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.625 local terms energy: -107.506320 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -25.135 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -576.440071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.554144 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -164.594751 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.761 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -568.644535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734466 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.010 local terms energy: -160.756925 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.219 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -558.876423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.064361 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.001 local terms energy: -155.092098 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -555.604341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166779 (E_RNA) where: Base-Base interactions energy: -405.285 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.008 local terms energy: -150.874171 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.748 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -547.537316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.179427 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.008 local terms energy: -156.666361 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.209 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: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -489.266866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.266866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264288 (E_RNA) where: Base-Base interactions energy: -351.411 where: short stacking energy: -136.348 Base-Backbone interact. energy: 1.874 local terms energy: -143.727325 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -514.599824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713839 (E_RNA) where: Base-Base interactions energy: -364.841 where: short stacking energy: -134.811 Base-Backbone interact. energy: 3.269 local terms energy: -154.141273 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -42.963 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: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -470.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.124925 (E_RNA) where: Base-Base interactions energy: -349.417 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.485 local terms energy: -121.222376 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -35.390 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -462.886536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.886536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.550593 (E_RNA) where: Base-Base interactions energy: -330.842 where: short stacking energy: -117.267 Base-Backbone interact. energy: -1.200 local terms energy: -136.018730 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -375.095136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.095136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122540 (E_RNA) where: Base-Base interactions energy: -289.642 where: short stacking energy: -90.923 Base-Backbone interact. energy: 3.936 local terms energy: -97.416860 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -579.382394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.491207 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -157.149 Base-Backbone interact. energy: -0.240 local terms energy: -164.690710 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -571.031050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.031050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167975 (E_RNA) where: Base-Base interactions energy: -409.802 where: short stacking energy: -160.425 Base-Backbone interact. energy: 1.525 local terms energy: -162.890360 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.604 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: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -564.838249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257703 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.406814 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -48.514 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -544.907783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.907783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.289965 (E_RNA) where: Base-Base interactions energy: -385.014 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.291 local terms energy: -159.985706 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -547.871890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119710 (E_RNA) where: Base-Base interactions energy: -400.564 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.001 local terms energy: -147.554467 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.314 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -520.697213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513266 (E_RNA) where: Base-Base interactions energy: -371.915 where: short stacking energy: -141.320 Base-Backbone interact. energy: -0.241 local terms energy: -149.357535 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -490.688847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.688847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152372 (E_RNA) where: Base-Base interactions energy: -350.184 where: short stacking energy: -132.669 Base-Backbone interact. energy: -0.073 local terms energy: -143.895828 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -474.886793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715264 (E_RNA) where: Base-Base interactions energy: -356.065 where: short stacking energy: -129.060 Base-Backbone interact. energy: 1.547 local terms energy: -121.197207 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -36.833 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -442.192737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.192737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.508049 (E_RNA) where: Base-Base interactions energy: -317.306 where: short stacking energy: -122.657 Base-Backbone interact. energy: -0.528 local terms energy: -131.624214 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -401.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.920299 (E_RNA) where: Base-Base interactions energy: -300.786 where: short stacking energy: -105.123 Base-Backbone interact. energy: 0.521 local terms energy: -106.655880 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 5.229 (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: 218 Temperature: 0.900000 Total energy: -580.439940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638494 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.001 local terms energy: -168.336883 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.644 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -563.892438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.163450 (E_RNA) where: Base-Base interactions energy: -405.192 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.002 local terms energy: -158.969393 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -52.664 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -549.286657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609765 (E_RNA) where: Base-Base interactions energy: -394.806 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.291 local terms energy: -154.512036 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -557.494184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676589 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -156.343 Base-Backbone interact. energy: -0.006 local terms energy: -156.528022 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -554.682360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788518 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.000 local terms energy: -157.085085 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -529.371608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.983494 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.346 local terms energy: -142.340684 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -469.822304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.822304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559153 (E_RNA) where: Base-Base interactions energy: -345.264 where: short stacking energy: -122.782 Base-Backbone interact. energy: 0.795 local terms energy: -129.090280 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -475.455237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.455237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.152159 (E_RNA) where: Base-Base interactions energy: -340.121 where: short stacking energy: -127.752 Base-Backbone interact. energy: 1.531 local terms energy: -137.562084 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -37.993 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -470.230363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.230363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.848364 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -129.375 Base-Backbone interact. energy: -0.609 local terms energy: -108.320100 where: bonds (distance) C4'-P energy: -7.945 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -370.472347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.472347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.398280 (E_RNA) where: Base-Base interactions energy: -290.444 where: short stacking energy: -91.589 Base-Backbone interact. energy: 3.405 local terms energy: -87.359378 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 3.926 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -576.264795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.264795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.430028 (E_RNA) where: Base-Base interactions energy: -414.267 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.002 local terms energy: -162.161570 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.223 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: 219 Temperature: 0.950000 Total energy: -563.665678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.665678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792007 (E_RNA) where: Base-Base interactions energy: -406.604 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.000 local terms energy: -157.187335 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.751 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: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -555.646353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.825387 (E_RNA) where: Base-Base interactions energy: -407.358 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.011 local terms energy: -148.456873 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -562.365638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.774726 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.002 local terms energy: -156.387040 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.803966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.803966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217624 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.042 local terms energy: -161.676783 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.176076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.176076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771141 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -145.065 Base-Backbone interact. energy: 2.135 local terms energy: -128.698467 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -40.622 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -484.018443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.337103 (E_RNA) where: Base-Base interactions energy: -355.617 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.737 local terms energy: -128.983392 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -469.447032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.427174 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -124.298 Base-Backbone interact. energy: -1.181 local terms energy: -128.879248 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -457.406624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.406624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.855001 (E_RNA) where: Base-Base interactions energy: -336.887 where: short stacking energy: -119.614 Base-Backbone interact. energy: 0.214 local terms energy: -123.181843 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -372.329755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.329755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989072 (E_RNA) where: Base-Base interactions energy: -280.120 where: short stacking energy: -97.007 Base-Backbone interact. energy: 0.341 local terms energy: -99.210133 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 6.659 (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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -578.815361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.974883 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -162.313 Base-Backbone interact. energy: -0.127 local terms energy: -163.766514 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -571.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454454 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.000 local terms energy: -168.417962 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -556.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177476 (E_RNA) where: Base-Base interactions energy: -404.471 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.007 local terms energy: -152.699883 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.677 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: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -550.583411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.486354 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.002 local terms energy: -151.482212 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -527.108702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.435678 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.065 local terms energy: -131.977795 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -43.397 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -540.019091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.676376 (E_RNA) where: Base-Base interactions energy: -386.597 where: short stacking energy: -151.323 Base-Backbone interact. energy: -0.008 local terms energy: -154.071639 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -488.925597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.914578 (E_RNA) where: Base-Base interactions energy: -351.746 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.370 local terms energy: -138.798950 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.989 (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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -452.151940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.800700 (E_RNA) where: Base-Base interactions energy: -328.533 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.506 local terms energy: -130.951003 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -452.785104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.785104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.557105 (E_RNA) where: Base-Base interactions energy: -337.239 where: short stacking energy: -122.006 Base-Backbone interact. energy: 0.307 local terms energy: -116.625134 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -35.391 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: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -370.925069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.925069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.245827 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -91.451 Base-Backbone interact. energy: 5.282 local terms energy: -113.637685 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -23.387 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -572.673492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197458 (E_RNA) where: Base-Base interactions energy: -409.342 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.012 local terms energy: -163.843361 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -576.623078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.623078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270452 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.008 local terms energy: -162.381557 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -50.098 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: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -555.719026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312033 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.000 local terms energy: -157.270219 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -51.015 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: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -559.422996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.422996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.705862 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.290 local terms energy: -160.326927 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -48.111 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -532.500355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.500355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970608 (E_RNA) where: Base-Base interactions energy: -389.759 where: short stacking energy: -142.668 Base-Backbone interact. energy: -0.006 local terms energy: -143.205430 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -43.735 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -543.403521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.403521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657655 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.321 local terms energy: -153.663077 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.567 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -476.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.456790 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.174 local terms energy: -134.315185 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 1.709 (S_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: 221 Temperature: 1.250000 Total energy: -472.275169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.945842 (E_RNA) where: Base-Base interactions energy: -354.085 where: short stacking energy: -136.515 Base-Backbone interact. energy: 0.885 local terms energy: -120.850179 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -6.850 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -457.403783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.403783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.426713 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -130.344 Base-Backbone interact. energy: 0.607 local terms energy: -124.835852 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -399.042111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.042111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.715761 (E_RNA) where: Base-Base interactions energy: -289.800 where: short stacking energy: -97.042 Base-Backbone interact. energy: -0.643 local terms energy: -117.273025 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 8.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -585.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376013 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.003 local terms energy: -167.278378 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -564.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.325107 (E_RNA) where: Base-Base interactions energy: -406.922 where: short stacking energy: -153.549 Base-Backbone interact. energy: -0.585 local terms energy: -157.817585 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -564.130140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279682 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -154.268 Base-Backbone interact. energy: 0.186 local terms energy: -160.461709 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -556.552870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.973634 (E_RNA) where: Base-Base interactions energy: -405.326 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.001 local terms energy: -151.646580 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -540.825505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.825505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.085761 (E_RNA) where: Base-Base interactions energy: -398.082 where: short stacking energy: -146.681 Base-Backbone interact. energy: -0.010 local terms energy: -142.993419 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -48.079 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -521.028353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.377062 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.059 local terms energy: -135.053198 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -469.873073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.873073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029255 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.176 local terms energy: -114.572249 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -485.802312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.802312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.061676 (E_RNA) where: Base-Base interactions energy: -353.064 where: short stacking energy: -128.771 Base-Backbone interact. energy: -1.043 local terms energy: -131.954814 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -454.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.779740 (E_RNA) where: Base-Base interactions energy: -334.681 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.217 local terms energy: -122.881604 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 2.890 (S_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: 222 Temperature: 1.350000 Total energy: -394.787446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.787446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.908067 (E_RNA) where: Base-Base interactions energy: -294.240 where: short stacking energy: -109.751 Base-Backbone interact. energy: 0.985 local terms energy: -105.653230 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -24.771 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: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -573.608367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726736 (E_RNA) where: Base-Base interactions energy: -413.341 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.630 local terms energy: -159.756041 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -565.396211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.396211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152847 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.168 local terms energy: -158.896739 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -553.496213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.496213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699119 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.002 local terms energy: -158.988566 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -46.214 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -550.261462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771205 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.003 local terms energy: -146.482743 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.295 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -545.586511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755012 (E_RNA) where: Base-Base interactions energy: -395.107 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.002 local terms energy: -150.646412 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -47.267 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -495.507515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.507515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.230128 (E_RNA) where: Base-Base interactions energy: -371.655 where: short stacking energy: -139.221 Base-Backbone interact. energy: 1.204 local terms energy: -128.278371 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -505.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.794261 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.163 local terms energy: -137.921975 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.924 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -478.197949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.197949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.282103 (E_RNA) where: Base-Base interactions energy: -342.002 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.484 local terms energy: -137.795827 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 2.084 (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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -452.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129551 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.138 local terms energy: -123.810028 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -394.093639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.093639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412996 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -103.569 Base-Backbone interact. energy: 2.545 local terms energy: -95.928287 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -572.720298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.720298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197245 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -160.148 Base-Backbone interact. energy: -0.043 local terms energy: -154.579851 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -564.753913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.753913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.934248 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.003 local terms energy: -160.155856 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.800 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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -570.416225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.691472 (E_RNA) where: Base-Base interactions energy: -412.409 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.281088 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.091 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -568.694704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.917910 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.043 local terms energy: -160.669705 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -560.281293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644612 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.001 local terms energy: -153.698386 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -501.171657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947307 (E_RNA) where: Base-Base interactions energy: -365.728 where: short stacking energy: -136.692 Base-Backbone interact. energy: 1.388 local terms energy: -137.607265 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -515.614289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.614289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991687 (E_RNA) where: Base-Base interactions energy: -375.462 where: short stacking energy: -143.328 Base-Backbone interact. energy: -0.099 local terms energy: -141.431426 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 1.377 (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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -470.485458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.485458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.677158 (E_RNA) where: Base-Base interactions energy: -340.035 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.085 local terms energy: -133.557304 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -410.449385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.449385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.105177 (E_RNA) where: Base-Base interactions energy: -300.047 where: short stacking energy: -107.136 Base-Backbone interact. energy: 0.407 local terms energy: -116.464590 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 5.656 (S_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: 224 Temperature: 1.350000 Total energy: -447.759733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.759733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.679213 (E_RNA) where: Base-Base interactions energy: -325.644 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.493 local terms energy: -126.542583 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -571.746903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255369 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.015 local terms energy: -165.593314 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -558.578300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.779829 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.157 local terms energy: -154.953260 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -47.625 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -557.616565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.616565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753044 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.001 local terms energy: -150.645428 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -556.558867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128227 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.002 local terms energy: -156.079555 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -51.735 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: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -558.345104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.304495 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.240 local terms energy: -164.214655 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -535.420704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.866492 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -143.364 Base-Backbone interact. energy: 1.716 local terms energy: -144.061916 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -476.211057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.211057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406987 (E_RNA) where: Base-Base interactions energy: -361.219 where: short stacking energy: -131.601 Base-Backbone interact. energy: -0.866 local terms energy: -117.674334 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -464.082043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.674111 (E_RNA) where: Base-Base interactions energy: -346.655 where: short stacking energy: -126.179 Base-Backbone interact. energy: 2.493 local terms energy: -122.511894 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.592 (S_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: 225 Temperature: 1.300000 Total energy: -421.484797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.484797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.252932 (E_RNA) where: Base-Base interactions energy: -311.130 where: short stacking energy: -109.566 Base-Backbone interact. energy: 0.648 local terms energy: -113.770999 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 2.768 (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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -446.735314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.735314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.869792 (E_RNA) where: Base-Base interactions energy: -329.148 where: short stacking energy: -120.676 Base-Backbone interact. energy: -0.142 local terms energy: -119.579315 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 2.134 (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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -566.902923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.010017 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.005 local terms energy: -155.366712 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -561.123280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666224 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.003 local terms energy: -154.321963 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -47.998 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -563.202573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.202573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.274161 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -154.025189 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -553.402979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616620 (E_RNA) where: Base-Base interactions energy: -394.612 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.003643 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -47.865 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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -535.639172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.070070 (E_RNA) where: Base-Base interactions energy: -392.700 where: short stacking energy: -147.779 Base-Backbone interact. energy: -0.002 local terms energy: -143.368031 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -47.621 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -549.818808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.180498 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -154.245 Base-Backbone interact. energy: -0.631 local terms energy: -146.202951 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -479.341645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.341645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.293507 (E_RNA) where: Base-Base interactions energy: -356.854 where: short stacking energy: -130.320 Base-Backbone interact. energy: -1.177 local terms energy: -123.304740 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -466.452406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.452406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.092048 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.403 local terms energy: -126.767899 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -454.089918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.089918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.680871 (E_RNA) where: Base-Base interactions energy: -337.179 where: short stacking energy: -127.860 Base-Backbone interact. energy: 0.602 local terms energy: -118.103884 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -33.081 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -416.636950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.636950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.849022 (E_RNA) where: Base-Base interactions energy: -300.612 where: short stacking energy: -110.301 Base-Backbone interact. energy: 0.846 local terms energy: -122.082900 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -576.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546031 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.000 local terms energy: -174.383889 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -568.231018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.231018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.380831 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.001 local terms energy: -165.711784 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -570.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.032548 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.002 local terms energy: -162.310028 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -553.175150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.521561 (E_RNA) where: Base-Base interactions energy: -394.491 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.097 local terms energy: -158.932988 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -539.465976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758991 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.000 local terms energy: -150.878476 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -560.396828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.512713 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.013 local terms energy: -163.846653 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -480.650728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.650728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.645506 (E_RNA) where: Base-Base interactions energy: -350.578 where: short stacking energy: -123.122 Base-Backbone interact. energy: 0.722 local terms energy: -133.185755 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -474.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.839683 (E_RNA) where: Base-Base interactions energy: -346.147 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.526 local terms energy: -131.165911 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -445.819523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415193 (E_RNA) where: Base-Base interactions energy: -336.839 where: short stacking energy: -121.127 Base-Backbone interact. energy: 7.133 local terms energy: -117.708557 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -34.782 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -430.139626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.016775 (E_RNA) where: Base-Base interactions energy: -325.768 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.024 local terms energy: -108.225248 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -35.333 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: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -569.886923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.129516 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.001 local terms energy: -164.329701 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.685 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: 228 Temperature: 0.950000 Total energy: -562.091050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.091050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.421183 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.001 local terms energy: -154.359785 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -565.583506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.583506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054458 (E_RNA) where: Base-Base interactions energy: -403.731 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.049 local terms energy: -162.274435 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -569.614464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.614464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920895 (E_RNA) where: Base-Base interactions energy: -413.676 where: short stacking energy: -159.001 Base-Backbone interact. energy: -0.163 local terms energy: -156.877212 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -558.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.457332 (E_RNA) where: Base-Base interactions energy: -401.151 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.305896 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -531.396046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.879251 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -145.925 Base-Backbone interact. energy: 0.421 local terms energy: -146.777050 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -51.216 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: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -467.149581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.149581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.805652 (E_RNA) where: Base-Base interactions energy: -340.957 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.844 local terms energy: -129.004805 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 3.656 (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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -464.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.879895 (E_RNA) where: Base-Base interactions energy: -344.174 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.199 local terms energy: -126.051307 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -447.051323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.051323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.700956 (E_RNA) where: Base-Base interactions energy: -327.873 where: short stacking energy: -112.101 Base-Backbone interact. energy: 0.357 local terms energy: -123.185165 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 3.650 (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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -428.429498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.429498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.139765 (E_RNA) where: Base-Base interactions energy: -312.319 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.929 local terms energy: -121.892051 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -573.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.602635 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.001 local terms energy: -151.820493 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.570123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.570123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701003 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.001 local terms energy: -165.123841 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -560.166816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.394501 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.000 local terms energy: -158.056718 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -560.683762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.683762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.731628 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.004 local terms energy: -155.767749 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -548.876527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.876527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466863 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -152.127 Base-Backbone interact. energy: -0.240 local terms energy: -161.084350 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -47.793 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -539.605507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.605507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890903 (E_RNA) where: Base-Base interactions energy: -399.798 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.006 local terms energy: -140.087102 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -467.339514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.983445 (E_RNA) where: Base-Base interactions energy: -332.136 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.565 local terms energy: -138.282255 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -449.021179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.021179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.703260 (E_RNA) where: Base-Base interactions energy: -332.936 where: short stacking energy: -124.605 Base-Backbone interact. energy: 0.536 local terms energy: -119.303209 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -470.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.965481 (E_RNA) where: Base-Base interactions energy: -352.939 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.209 local terms energy: -121.262629 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -443.366406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.366406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337572 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -120.356 Base-Backbone interact. energy: 2.108 local terms energy: -122.758886 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. 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: -574.625766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.045036 (E_RNA) where: Base-Base interactions energy: -414.357 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.575 local terms energy: -160.244291 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -567.496539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021769 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.010 local terms energy: -157.813847 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.666 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: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -559.159721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375608 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.000 local terms energy: -159.887522 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.588 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -561.386403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637427 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.000 local terms energy: -159.774612 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.675 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: 230 Temperature: 1.100000 Total energy: -550.982084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.174200 (E_RNA) where: Base-Base interactions energy: -402.169 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.415 local terms energy: -148.589913 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.792 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: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.730291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104964 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.011 local terms energy: -143.547627 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -46.276 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -477.144535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.144535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.064335 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.841 local terms energy: -129.150896 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -34.597 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -427.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.533567 (E_RNA) where: Base-Base interactions energy: -312.771 where: short stacking energy: -108.808 Base-Backbone interact. energy: -2.955 local terms energy: -115.807703 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -450.764253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.764253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.283721 (E_RNA) where: Base-Base interactions energy: -328.708 where: short stacking energy: -119.350 Base-Backbone interact. energy: 0.170 local terms energy: -125.745581 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 3.519 (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: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -468.991402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.991402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088451 (E_RNA) where: Base-Base interactions energy: -350.045 where: short stacking energy: -134.672 Base-Backbone interact. energy: 1.543 local terms energy: -126.155633 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -566.323623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.597674 (E_RNA) where: Base-Base interactions energy: -403.333 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.123 local terms energy: -163.346454 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -565.424673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636865 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.005 local terms energy: -152.923561 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -559.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972268 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.588 local terms energy: -151.281544 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.755 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: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -562.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581154 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.041 local terms energy: -158.797017 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -549.469789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.469789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037714 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.306 local terms energy: -148.642590 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.180 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: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -539.716038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.968129 (E_RNA) where: Base-Base interactions energy: -399.437 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.002 local terms energy: -140.529109 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.955 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: 231 Temperature: 1.200000 Total energy: -483.301362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.301362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.917705 (E_RNA) where: Base-Base interactions energy: -354.870 where: short stacking energy: -129.804 Base-Backbone interact. energy: 0.123 local terms energy: -134.169849 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -475.346704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.343764 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -129.207 Base-Backbone interact. energy: 6.060 local terms energy: -132.191318 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.428 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: 231 Temperature: 1.300000 Total energy: -436.246670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.246670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.804641 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -121.937 Base-Backbone interact. energy: -0.147 local terms energy: -124.256327 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -488.726303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.726303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.995569 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -132.576 Base-Backbone interact. energy: -1.598 local terms energy: -125.425775 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -580.720680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.720680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.917782 (E_RNA) where: Base-Base interactions energy: -419.574 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.007 local terms energy: -161.336916 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.546 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -578.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685713 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.001 local terms energy: -169.397189 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.154 (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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -574.778995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.901815 (E_RNA) where: Base-Base interactions energy: -411.089 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.001 local terms energy: -163.811472 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -49.477 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -552.966938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208341 (E_RNA) where: Base-Base interactions energy: -392.711 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.496075 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -545.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468868 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.002 local terms energy: -142.195554 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -547.017586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.017586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.491544 (E_RNA) where: Base-Base interactions energy: -395.253 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.000 local terms energy: -152.238421 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -470.681179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.681179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.771810 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.784 local terms energy: -130.104263 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -34.876 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: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -465.913449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.550445 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -116.897 Base-Backbone interact. energy: 1.364 local terms energy: -140.150103 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 3.637 (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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -496.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.128305 (E_RNA) where: Base-Base interactions energy: -363.041 where: short stacking energy: -133.498 Base-Backbone interact. energy: 0.035 local terms energy: -135.121830 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -415.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.950214 (E_RNA) where: Base-Base interactions energy: -310.852 where: short stacking energy: -116.681 Base-Backbone interact. energy: 5.057 local terms energy: -118.155501 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 8.897 (S_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: 233 Temperature: 0.900000 Total energy: -570.659112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.824453 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.003 local terms energy: -165.449489 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.783 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -570.103309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203571 (E_RNA) where: Base-Base interactions energy: -407.095 where: short stacking energy: -152.562 Base-Backbone interact. energy: -0.001 local terms energy: -163.107835 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -46.708 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -563.270084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.511575 (E_RNA) where: Base-Base interactions energy: -409.068 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -154.442045 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -552.776287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034802 (E_RNA) where: Base-Base interactions energy: -398.518 where: short stacking energy: -154.665 Base-Backbone interact. energy: -0.042 local terms energy: -154.474952 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -47.791 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -544.344245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.344245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597749 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.002 local terms energy: -146.970341 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.133 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -541.995863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270909 (E_RNA) where: Base-Base interactions energy: -389.030 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.003 local terms energy: -153.238258 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -493.754443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.754443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.503223 (E_RNA) where: Base-Base interactions energy: -351.921 where: short stacking energy: -131.353 Base-Backbone interact. energy: 1.186 local terms energy: -145.767536 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.174 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -491.846131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.846131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058927 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.759 local terms energy: -139.885554 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -453.199698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.299251 (E_RNA) where: Base-Base interactions energy: -344.466 where: short stacking energy: -130.548 Base-Backbone interact. energy: -0.065 local terms energy: -114.767636 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 6.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -416.586561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.586561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.046313 (E_RNA) where: Base-Base interactions energy: -311.725 where: short stacking energy: -119.126 Base-Backbone interact. energy: -0.025 local terms energy: -108.295966 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 3.460 (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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -570.713493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897273 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.002 local terms energy: -160.847512 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -564.318152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.318152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485673 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.003 local terms energy: -153.223472 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.994 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -560.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.570374 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.007 local terms energy: -157.250657 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -45.846 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: 234 Temperature: 1.050000 Total energy: -563.437442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.668821 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.002 local terms energy: -160.914903 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.422 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: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -549.595934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.062748 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.005 local terms energy: -151.473627 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.785 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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -530.968777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.628031 (E_RNA) where: Base-Base interactions energy: -384.687 where: short stacking energy: -144.020 Base-Backbone interact. energy: -0.150 local terms energy: -146.791383 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -473.628803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.628803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.008767 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.083 local terms energy: -133.914584 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -484.894281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.894281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.581507 (E_RNA) where: Base-Base interactions energy: -358.701 where: short stacking energy: -127.186 Base-Backbone interact. energy: 1.491 local terms energy: -130.372192 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -455.298715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.055253 (E_RNA) where: Base-Base interactions energy: -330.945 where: short stacking energy: -123.890 Base-Backbone interact. energy: -0.355 local terms energy: -127.755697 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 3.757 (S_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: 234 Temperature: 1.350000 Total energy: -423.470813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.470813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781686 (E_RNA) where: Base-Base interactions energy: -311.734 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.483 local terms energy: -115.564678 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 4.311 (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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -571.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808071 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.009 local terms energy: -164.725855 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.220 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -578.711611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.711611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116948 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.002 local terms energy: -164.297704 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -560.473718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.473718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.925992 (E_RNA) where: Base-Base interactions energy: -408.736 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.004 local terms energy: -152.185425 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -48.786 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: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -554.123710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.356890 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.001 local terms energy: -155.335053 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -549.397788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.397788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733995 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -145.665 Base-Backbone interact. energy: -0.001 local terms energy: -155.864255 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.554 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: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -523.625863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707125 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.001 local terms energy: -148.069068 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -472.761679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.761679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.301030 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -122.707 Base-Backbone interact. energy: -1.334 local terms energy: -129.413817 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -484.732310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.732310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.377618 (E_RNA) where: Base-Base interactions energy: -358.083 where: short stacking energy: -135.671 Base-Backbone interact. energy: 1.690 local terms energy: -132.984853 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 4.645 (S_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: 235 Temperature: 1.300000 Total energy: -454.584690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.584690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.730581 (E_RNA) where: Base-Base interactions energy: -334.623 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.033 local terms energy: -125.073766 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -408.108269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.194908 (E_RNA) where: Base-Base interactions energy: -298.266 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.122 local terms energy: -115.807617 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -572.025154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.025154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536653 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.679 local terms energy: -160.588290 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -52.802 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -570.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549255 (E_RNA) where: Base-Base interactions energy: -408.435 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.002 local terms energy: -162.112535 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.538 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -553.256293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449261 (E_RNA) where: Base-Base interactions energy: -399.000 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.002 local terms energy: -154.447544 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.340 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: 236 Temperature: 1.050000 Total energy: -554.678258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.678258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093074 (E_RNA) where: Base-Base interactions energy: -404.564 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.200 local terms energy: -150.328735 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -48.259 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: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -551.350739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.673896 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.120544 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -51.267 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -531.523875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005496 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.001 local terms energy: -147.486498 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -44.669 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -464.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.620693 (E_RNA) where: Base-Base interactions energy: -332.478 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.211 local terms energy: -135.931817 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 4.409 (S_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: 236 Temperature: 1.250000 Total energy: -472.491564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.938317 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -120.302 Base-Backbone interact. energy: 0.162 local terms energy: -133.117655 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.447 (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: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -442.196412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.794809 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -113.828 Base-Backbone interact. energy: 2.594 local terms energy: -118.886222 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -409.770002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.770002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.138104 (E_RNA) where: Base-Base interactions energy: -305.990 where: short stacking energy: -96.088 Base-Backbone interact. energy: -0.120 local terms energy: -111.028804 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -575.563841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912834 (E_RNA) where: Base-Base interactions energy: -412.552 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.000 local terms energy: -163.360287 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.649 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -573.977523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449587 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.000 local terms energy: -161.688337 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -560.374278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.374278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.669721 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.019 local terms energy: -154.829656 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -563.484827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625234 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.041 local terms energy: -154.468614 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -547.488828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982323 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.019 local terms energy: -141.280699 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -529.914093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.217523 (E_RNA) where: Base-Base interactions energy: -392.728 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.001 local terms energy: -137.488650 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -469.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867371 (E_RNA) where: Base-Base interactions energy: -330.020 where: short stacking energy: -118.769 Base-Backbone interact. energy: 2.892 local terms energy: -145.739585 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 2.985 (S_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: 237 Temperature: 1.250000 Total energy: -431.850719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.960089 (E_RNA) where: Base-Base interactions energy: -310.171 where: short stacking energy: -110.023 Base-Backbone interact. energy: 0.787 local terms energy: -128.576002 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -452.445631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.445631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.241215 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -113.655 Base-Backbone interact. energy: -0.952 local terms energy: -125.834182 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -418.110208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.110208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169528 (E_RNA) where: Base-Base interactions energy: -309.750 where: short stacking energy: -111.429 Base-Backbone interact. energy: 0.140 local terms energy: -116.560244 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -582.227420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.227420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.747518 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.002 local terms energy: -163.998327 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -573.788711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066285 (E_RNA) where: Base-Base interactions energy: -414.173 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.280 local terms energy: -159.612990 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -556.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174737 (E_RNA) where: Base-Base interactions energy: -393.003 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.002 local terms energy: -163.170374 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -556.266649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.449587 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.001 local terms energy: -158.876002 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.742 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -525.886505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.886505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.224041 (E_RNA) where: Base-Base interactions energy: -394.774 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.006 local terms energy: -131.444822 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.478 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: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -545.843256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.843256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454897 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.001 local terms energy: -152.865847 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -447.010607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.010607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.985711 (E_RNA) where: Base-Base interactions energy: -320.737 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.066 local terms energy: -129.182148 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -35.272 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -454.372716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.000951 (E_RNA) where: Base-Base interactions energy: -329.395 where: short stacking energy: -120.199 Base-Backbone interact. energy: 5.437 local terms energy: -135.042586 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 4.628 (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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -457.317324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.317324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.310565 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -122.937 Base-Backbone interact. energy: 1.102 local terms energy: -124.056098 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.993 (S_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: 238 Temperature: 1.350000 Total energy: -421.617910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.617910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.923312 (E_RNA) where: Base-Base interactions energy: -298.864 where: short stacking energy: -112.943 Base-Backbone interact. energy: 0.527 local terms energy: -127.585960 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -577.100691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.100691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.264606 (E_RNA) where: Base-Base interactions energy: -406.231 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.001 local terms energy: -171.033127 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.707 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -575.094543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.094543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.495060 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.000 local terms energy: -164.241069 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.314 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: 239 Temperature: 1.000000 Total energy: -565.405188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.405188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.797310 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.166 local terms energy: -161.044309 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -556.222412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.659246 (E_RNA) where: Base-Base interactions energy: -395.131 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.001 local terms energy: -161.527046 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.177 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.034437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.034437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.552416 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.001 local terms energy: -162.368986 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -46.816 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -548.161132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622431 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.005 local terms energy: -154.997973 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -450.562587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.562587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.065663 (E_RNA) where: Base-Base interactions energy: -338.453 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.770 local terms energy: -115.842304 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -30.658 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: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -448.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000817 (E_RNA) where: Base-Base interactions energy: -329.820 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.929 local terms energy: -120.252584 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 2.055 (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: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -451.666782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.666782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.444293 (E_RNA) where: Base-Base interactions energy: -321.769 where: short stacking energy: -116.350 Base-Backbone interact. energy: 1.911 local terms energy: -133.586523 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 1.778 (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: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -388.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.342326 (E_RNA) where: Base-Base interactions energy: -282.439 where: short stacking energy: -97.477 Base-Backbone interact. energy: 0.445 local terms energy: -114.348538 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 7.739 (S_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: 240 Temperature: 0.900000 Total energy: -568.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370686 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.003 local terms energy: -165.779342 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -576.396737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.396737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061945 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.129511 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -562.716137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.035854 (E_RNA) where: Base-Base interactions energy: -396.650 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.002 local terms energy: -166.383039 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.208 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -546.796079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.796079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522611 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.012 local terms energy: -151.889721 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -47.972 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -563.707097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.707097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136309 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.025 local terms energy: -151.326836 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -545.492472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.796447 (E_RNA) where: Base-Base interactions energy: -387.157 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.004 local terms energy: -158.635915 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -462.876299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.876299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.919230 (E_RNA) where: Base-Base interactions energy: -332.204 where: short stacking energy: -112.951 Base-Backbone interact. energy: 0.886 local terms energy: -133.601310 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -34.256 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: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -439.572035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.572035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.748046 (E_RNA) where: Base-Base interactions energy: -339.894 where: short stacking energy: -108.726 Base-Backbone interact. energy: 0.654 local terms energy: -105.508583 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: 5.176 (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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -461.003728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.003728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.949740 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -125.113 Base-Backbone interact. energy: -0.279 local terms energy: -132.065202 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.946 (S_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: 240 Temperature: 1.350000 Total energy: -409.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.814992 (E_RNA) where: Base-Base interactions energy: -293.561 where: short stacking energy: -102.064 Base-Backbone interact. energy: 1.746 local terms energy: -121.000477 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -30.961 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: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -572.156419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472134 (E_RNA) where: Base-Base interactions energy: -406.887 where: short stacking energy: -156.796 Base-Backbone interact. energy: -0.003 local terms energy: -165.582317 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -563.061418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221353 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -155.079 Base-Backbone interact. energy: -0.001 local terms energy: -153.281886 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.165 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -566.719301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033425 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.001 local terms energy: -165.673384 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.754 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: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -555.759831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.759831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.057651 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.008 local terms energy: -156.506963 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -51.031 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.372615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.372615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.012507 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.002 local terms energy: -149.687940 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -536.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.887702 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -144.906 Base-Backbone interact. energy: -0.010 local terms energy: -158.763944 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.003 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -475.533936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.533936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064895 (E_RNA) where: Base-Base interactions energy: -353.255 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.163 local terms energy: -128.188238 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -457.452643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.011614 (E_RNA) where: Base-Base interactions energy: -332.170 where: short stacking energy: -127.495 Base-Backbone interact. energy: -1.198 local terms energy: -130.642807 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 6.559 (S_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: 241 Temperature: 1.300000 Total energy: -449.500960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.699677 (E_RNA) where: Base-Base interactions energy: -332.198 where: short stacking energy: -115.305 Base-Backbone interact. energy: 3.504 local terms energy: -125.005441 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 4.199 (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: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -397.106260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.284238 (E_RNA) where: Base-Base interactions energy: -314.332 where: short stacking energy: -99.296 Base-Backbone interact. energy: 0.405 local terms energy: -88.356956 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -580.054260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279201 (E_RNA) where: Base-Base interactions energy: -416.204 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.006 local terms energy: -164.069261 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -564.892365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081183 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.002 local terms energy: -158.630739 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -48.674 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -565.757709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.757709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434537 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.013 local terms energy: -160.182284 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -559.745568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509612 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.126 local terms energy: -161.069101 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.052 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: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -535.156550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.569685 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.001 local terms energy: -140.989140 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -549.930356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.930356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.243267 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.004 local terms energy: -152.589113 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.017 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: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -462.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.994817 (E_RNA) where: Base-Base interactions energy: -328.349 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.928 local terms energy: -136.718161 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -453.027087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.027087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.544373 (E_RNA) where: Base-Base interactions energy: -333.230 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.065 local terms energy: -122.248753 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 2.517 (S_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: 242 Temperature: 1.300000 Total energy: -463.123568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.598446 (E_RNA) where: Base-Base interactions energy: -342.577 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.336 local terms energy: -124.685240 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 4.475 (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: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -415.536872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.117078 (E_RNA) where: Base-Base interactions energy: -309.697 where: short stacking energy: -109.291 Base-Backbone interact. energy: 1.354 local terms energy: -112.774245 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 5.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -574.945232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197227 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.017 local terms energy: -163.731577 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -564.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842193 (E_RNA) where: Base-Base interactions energy: -404.491 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.003 local terms energy: -160.609132 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -563.869538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.258891 (E_RNA) where: Base-Base interactions energy: -411.408 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.582 local terms energy: -152.268637 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -552.984070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.239800 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.006 local terms energy: -162.790092 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -539.330404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.499185 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.003 local terms energy: -143.047465 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -47.895 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -538.551913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105567 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.003 local terms energy: -147.180722 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -48.210 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: 243 Temperature: 1.200000 Total energy: -472.946450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.946450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.586168 (E_RNA) where: Base-Base interactions energy: -344.850 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.096 local terms energy: -130.639617 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 2.640 (S_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: 243 Temperature: 1.250000 Total energy: -462.518305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.711786 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -124.028 Base-Backbone interact. energy: -1.682 local terms energy: -114.354327 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -444.731485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.731485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.195051 (E_RNA) where: Base-Base interactions energy: -321.274 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.224 local terms energy: -129.283197 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -409.838159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.838159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.381401 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -110.739 Base-Backbone interact. energy: 2.345 local terms energy: -110.688191 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -574.011349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274416 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.007 local terms energy: -164.790350 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.125 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: 244 Temperature: 0.950000 Total energy: -569.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.528066 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.293 local terms energy: -164.317083 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -563.062982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.062982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096295 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.148 local terms energy: -157.579633 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -556.890010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.890010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.537204 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.001 local terms energy: -153.613360 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -543.079337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.079337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.534677 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.005 local terms energy: -153.856421 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -531.295965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.295965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.670605 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -144.854 Base-Backbone interact. energy: -0.028 local terms energy: -152.550218 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -46.075 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: 244 Temperature: 1.200000 Total energy: -483.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.577640 (E_RNA) where: Base-Base interactions energy: -347.549 where: short stacking energy: -132.564 Base-Backbone interact. energy: -0.316 local terms energy: -137.712905 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -479.710309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.710309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.853488 (E_RNA) where: Base-Base interactions energy: -352.742 where: short stacking energy: -127.719 Base-Backbone interact. energy: 1.033 local terms energy: -129.144228 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 1.143 (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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -450.248678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.248678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.747861 (E_RNA) where: Base-Base interactions energy: -341.059 where: short stacking energy: -120.050 Base-Backbone interact. energy: 1.113 local terms energy: -114.801777 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -432.625490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.625490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.575543 (E_RNA) where: Base-Base interactions energy: -328.434 where: short stacking energy: -121.789 Base-Backbone interact. energy: -1.057 local terms energy: -106.084867 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -573.020162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.740614 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.000 local terms energy: -167.278401 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.895 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -568.495759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.495759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670313 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.002 local terms energy: -158.848567 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -567.095079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457439 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.001 local terms energy: -158.064516 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -47.405 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: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -562.920861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039705 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.082 local terms energy: -155.459129 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -550.175130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.497715 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.015 local terms energy: -140.727691 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -47.623 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: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -530.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398866 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -151.597 Base-Backbone interact. energy: -0.003 local terms energy: -139.753318 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -483.079756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.079756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631228 (E_RNA) where: Base-Base interactions energy: -351.537 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.393 local terms energy: -131.701312 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -460.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215481 (E_RNA) where: Base-Base interactions energy: -340.886 where: short stacking energy: -126.284 Base-Backbone interact. energy: 2.930 local terms energy: -127.258746 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.521 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: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -448.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.295608 (E_RNA) where: Base-Base interactions energy: -332.167 where: short stacking energy: -114.871 Base-Backbone interact. energy: 0.316 local terms energy: -121.445479 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 5.184 (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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -445.439483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.439483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.991840 (E_RNA) where: Base-Base interactions energy: -324.466 where: short stacking energy: -128.807 Base-Backbone interact. energy: -0.543 local terms energy: -130.022213 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -580.873609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.873609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.207599 (E_RNA) where: Base-Base interactions energy: -417.881 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -163.993672 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -566.961274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.961274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135705 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -157.092 Base-Backbone interact. energy: -0.042 local terms energy: -155.073221 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -561.415897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018445 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.157 local terms energy: -157.043419 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.146 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: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -556.504725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.319593 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -159.283 Base-Backbone interact. energy: -0.001 local terms energy: -148.771024 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -550.492562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.492562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.072264 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.576 local terms energy: -153.024112 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.482 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -543.759690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.860622 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.011 local terms energy: -150.456494 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.321 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -471.045835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.045835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736774 (E_RNA) where: Base-Base interactions energy: -341.307 where: short stacking energy: -130.707 Base-Backbone interact. energy: 4.589 local terms energy: -136.019091 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -451.863277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.863277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162468 (E_RNA) where: Base-Base interactions energy: -338.598 where: short stacking energy: -117.760 Base-Backbone interact. energy: 0.883 local terms energy: -118.447454 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -448.006787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.006787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.627523 (E_RNA) where: Base-Base interactions energy: -333.532 where: short stacking energy: -125.282 Base-Backbone interact. energy: 1.013 local terms energy: -117.108195 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -34.881 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -424.009311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.009311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.344015 (E_RNA) where: Base-Base interactions energy: -314.107 where: short stacking energy: -110.713 Base-Backbone interact. energy: 1.550 local terms energy: -115.786974 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -568.585813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744049 (E_RNA) where: Base-Base interactions energy: -410.608 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.003 local terms energy: -159.766116 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -569.200568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459347 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.001 local terms energy: -158.537246 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -557.963717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.963717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.171972 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.003 local terms energy: -151.469432 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -570.945599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677196 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.007 local terms energy: -165.793845 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.732 (S_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: 247 Temperature: 1.100000 Total energy: -552.680573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090713 (E_RNA) where: Base-Base interactions energy: -396.414 where: short stacking energy: -152.431 Base-Backbone interact. energy: -0.001 local terms energy: -156.675812 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -48.526 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: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -531.136625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.136625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794332 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.005 local terms energy: -139.681556 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.319 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: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -451.241345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.241345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.487172 (E_RNA) where: Base-Base interactions energy: -316.472 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.339 local terms energy: -140.676400 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -449.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.362154 (E_RNA) where: Base-Base interactions energy: -327.682 where: short stacking energy: -113.628 Base-Backbone interact. energy: -0.333 local terms energy: -125.347441 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -462.213321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.213321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.490023 (E_RNA) where: Base-Base interactions energy: -343.334 where: short stacking energy: -123.379 Base-Backbone interact. energy: 1.778 local terms energy: -121.934313 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -439.907354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.907354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.980973 (E_RNA) where: Base-Base interactions energy: -313.026 where: short stacking energy: -107.440 Base-Backbone interact. energy: 0.012 local terms energy: -129.966805 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -577.047657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337004 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -159.252 Base-Backbone interact. energy: -0.238 local terms energy: -163.625424 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -50.462 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -574.060694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274554 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.004 local terms energy: -155.816479 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -569.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.267661 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -155.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.575077 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -553.811742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163612 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.597060 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -46.928 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -551.081313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.284890 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -152.265 Base-Backbone interact. energy: 1.053 local terms energy: -153.173114 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -52.614 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -541.391521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.813489 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -150.789 Base-Backbone interact. energy: 0.322 local terms energy: -157.114560 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -471.266005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.266005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963935 (E_RNA) where: Base-Base interactions energy: -353.301 where: short stacking energy: -117.258 Base-Backbone interact. energy: 1.329 local terms energy: -119.992309 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.625 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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -451.930287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.930287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.917863 (E_RNA) where: Base-Base interactions energy: -330.020 where: short stacking energy: -122.275 Base-Backbone interact. energy: -0.014 local terms energy: -122.883694 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -38.492 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -468.749482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.922587 (E_RNA) where: Base-Base interactions energy: -327.306 where: short stacking energy: -121.918 Base-Backbone interact. energy: -1.627 local terms energy: -141.989962 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -462.129094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.129094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.177817 (E_RNA) where: Base-Base interactions energy: -341.101 where: short stacking energy: -112.421 Base-Backbone interact. energy: 3.510 local terms energy: -127.586332 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -577.488346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.488346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271914 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.006 local terms energy: -164.545979 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.247 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -567.288698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.288698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390257 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.007 local terms energy: -161.308430 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -560.298825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770879 (E_RNA) where: Base-Base interactions energy: -403.161 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.004 local terms energy: -157.606424 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -50.481 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -553.699252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.017412 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.000 local terms energy: -163.676555 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -544.476014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.476014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818463 (E_RNA) where: Base-Base interactions energy: -393.319 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.028 local terms energy: -151.471186 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -543.051114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363712 (E_RNA) where: Base-Base interactions energy: -404.346 where: short stacking energy: -153.445 Base-Backbone interact. energy: -0.003 local terms energy: -141.608451 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -475.956158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.956158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399058 (E_RNA) where: Base-Base interactions energy: -348.981 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.501 local terms energy: -127.916627 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -476.104242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.104242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.842481 (E_RNA) where: Base-Base interactions energy: -339.161 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.074 local terms energy: -138.607508 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.738 (S_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: -475.388379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.388379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.439142 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -119.502 Base-Backbone interact. energy: -0.088 local terms energy: -134.339663 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -437.668406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.668406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.781656 (E_RNA) where: Base-Base interactions energy: -320.032 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.619 local terms energy: -124.131090 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -575.559857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.031515 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.486 local terms energy: -165.090756 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.702 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: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -565.519204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.538358 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.002 local terms energy: -157.396447 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -563.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.234487 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.160 local terms energy: -162.733238 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -556.438715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.573177 (E_RNA) where: Base-Base interactions energy: -401.855 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.001 local terms energy: -154.761703 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -542.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041335 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.002 local terms energy: -149.382159 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -537.646439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.646439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990166 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.020 local terms energy: -149.078917 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -492.451004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.451004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.972244 (E_RNA) where: Base-Base interactions energy: -354.685 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.209 local terms energy: -139.159340 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 1.521 (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: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -464.784523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.784523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848882 (E_RNA) where: Base-Base interactions energy: -335.260 where: short stacking energy: -122.885 Base-Backbone interact. energy: -1.426 local terms energy: -132.162060 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -435.848450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.848450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.217015 (E_RNA) where: Base-Base interactions energy: -323.585 where: short stacking energy: -107.831 Base-Backbone interact. energy: -0.146 local terms energy: -113.486313 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -449.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937043 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -124.329 Base-Backbone interact. energy: 5.376 local terms energy: -120.654935 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 2.940 (S_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: 251 Temperature: 0.900000 Total energy: -570.499291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.769326 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.076 local terms energy: -160.773583 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -569.889042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.068594 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.001 local terms energy: -163.952699 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -564.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482407 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.005 local terms energy: -154.752304 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.116 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -549.319391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.319391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681441 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.007 local terms energy: -154.425375 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -548.741275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.741275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043475 (E_RNA) where: Base-Base interactions energy: -399.679 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.001 local terms energy: -149.363176 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -49.035 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: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -512.589004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.589004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190269 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -135.694 Base-Backbone interact. energy: -0.009 local terms energy: -145.645683 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -43.871 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -523.970006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.970006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316483 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.001 local terms energy: -141.241607 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -457.570122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.557764 (E_RNA) where: Base-Base interactions energy: -326.325 where: short stacking energy: -122.829 Base-Backbone interact. energy: -1.427 local terms energy: -131.805402 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -457.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.133563 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -119.931 Base-Backbone interact. energy: 0.615 local terms energy: -123.084602 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -436.482528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.482528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.975765 (E_RNA) where: Base-Base interactions energy: -321.393 where: short stacking energy: -120.106 Base-Backbone interact. energy: -0.259 local terms energy: -122.324423 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -576.889897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916008 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.156 local terms energy: -163.119309 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -53.205 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -564.921102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.921102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175370 (E_RNA) where: Base-Base interactions energy: -404.851 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.001 local terms energy: -160.323724 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.634 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: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -553.664137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.044505 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.004 local terms energy: -147.749102 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -548.864858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782678 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -144.538 Base-Backbone interact. energy: -0.002 local terms energy: -154.480281 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.918 (S_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: 252 Temperature: 1.100000 Total energy: -527.144449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.468118 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -144.978 Base-Backbone interact. energy: -0.026 local terms energy: -144.770906 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 1.324 (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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -542.958145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.958145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.535501 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.001 local terms energy: -153.441480 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.456 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: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -535.651175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.651175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.096932 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.002 local terms energy: -150.338758 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.173 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -464.081243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498302 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -115.104 Base-Backbone interact. energy: -0.655 local terms energy: -130.876344 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 3.417 (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: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -433.017305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.017305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.598752 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -118.005 Base-Backbone interact. energy: 4.873 local terms energy: -116.142932 where: bonds (distance) C4'-P energy: -11.273 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 4.581 (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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -465.974496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.974496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390341 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -121.194 Base-Backbone interact. energy: -1.279 local terms energy: -127.902315 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.470 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -572.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.450028 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.000 local terms energy: -162.944886 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -52.256 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -558.417421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585722 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -154.223 Base-Backbone interact. energy: 0.445 local terms energy: -152.508450 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.497 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: 253 Temperature: 1.000000 Total energy: -566.753631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314575 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -158.336 Base-Backbone interact. energy: -0.004 local terms energy: -153.263114 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -46.858 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: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -549.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.356373 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.168 local terms energy: -152.247652 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -46.965 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: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.953064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.953064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.395020 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.003 local terms energy: -154.555771 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -544.268610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.701178 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -146.023 Base-Backbone interact. energy: -0.001 local terms energy: -147.415816 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -534.041339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.141356 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.003 local terms energy: -147.858368 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -487.936556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.936556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.355457 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.509 local terms energy: -136.533421 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -426.874659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.874659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.677521 (E_RNA) where: Base-Base interactions energy: -309.745 where: short stacking energy: -110.164 Base-Backbone interact. energy: 0.812 local terms energy: -120.743985 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 2.803 (S_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: 253 Temperature: 1.350000 Total energy: -448.984581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.984581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.257401 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.274 local terms energy: -119.007566 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -572.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081339 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.002 local terms energy: -163.224030 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -50.425 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -557.798162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.798162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405198 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -153.333 Base-Backbone interact. energy: -0.002 local terms energy: -158.872521 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -568.501251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.547563 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.025 local terms energy: -157.576070 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -548.728085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.317549 (E_RNA) where: Base-Base interactions energy: -393.219 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.203 local terms energy: -155.895272 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -43.736 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: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -547.958211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.958211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.125933 (E_RNA) where: Base-Base interactions energy: -397.123 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.577 local terms energy: -151.279474 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -544.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885464 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.000 local terms energy: -155.370125 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -522.560815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.560815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.076921 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.004 local terms energy: -143.811515 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.262 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -485.667252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.233548 (E_RNA) where: Base-Base interactions energy: -356.481 where: short stacking energy: -133.813 Base-Backbone interact. energy: -1.318 local terms energy: -133.434146 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -38.313 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: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -446.017814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.017814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.272294 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -122.226 Base-Backbone interact. energy: -1.100 local terms energy: -110.917928 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 5.254 (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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -438.203111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.700412 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -116.303 Base-Backbone interact. energy: 2.869 local terms energy: -122.993779 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -574.975740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.975740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373258 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.020 local terms energy: -159.150713 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -558.333031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.333031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.969151 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.331 local terms energy: -155.773068 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -562.378568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.673920 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.004 local terms energy: -155.789318 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -553.269575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587837 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.018 local terms energy: -156.169588 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -542.115309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.115309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560225 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.002 local terms energy: -151.394876 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.119 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -531.053173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.507473 (E_RNA) where: Base-Base interactions energy: -383.655 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.053 local terms energy: -147.799901 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -528.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772922 (E_RNA) where: Base-Base interactions energy: -385.542 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.303 local terms energy: -142.928075 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.050 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -470.106394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.661213 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -130.329 Base-Backbone interact. energy: 1.568 local terms energy: -131.546658 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 4.555 (S_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: 255 Temperature: 1.300000 Total energy: -451.686110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.686110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.355931 (E_RNA) where: Base-Base interactions energy: -322.671 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.787 local terms energy: -130.897746 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 2.670 (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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -449.636363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.636363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.846086 (E_RNA) where: Base-Base interactions energy: -334.464 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.516 local terms energy: -117.866019 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -36.923 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -571.613793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.827850 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.049 local terms energy: -168.119163 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -567.882629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.003864 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.003 local terms energy: -158.389126 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -565.303333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075672 (E_RNA) where: Base-Base interactions energy: -408.917 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.004 local terms energy: -157.154609 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.161 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: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.818242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.818242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182451 (E_RNA) where: Base-Base interactions energy: -402.825 where: short stacking energy: -152.312 Base-Backbone interact. energy: -0.001 local terms energy: -157.972096 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -545.280082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.280082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.686566 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.010 local terms energy: -156.347899 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -547.492141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734573 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.001 local terms energy: -154.977311 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -532.827942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.827942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461442 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.001 local terms energy: -149.130428 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -48.384 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -475.597159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.597159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.733235 (E_RNA) where: Base-Base interactions energy: -350.122 where: short stacking energy: -130.525 Base-Backbone interact. energy: 1.373 local terms energy: -130.984458 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -477.319688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.319688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.279867 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -119.834 Base-Backbone interact. energy: 1.729 local terms energy: -136.165528 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -442.352368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.352368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.954092 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -115.899 Base-Backbone interact. energy: -1.470 local terms energy: -115.451025 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 5.602 (S_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: -563.729815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153991 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.010 local terms energy: -157.700399 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -565.207007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.583425 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.002 local terms energy: -151.929647 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 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: -575.764381 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.001 local terms energy: -159.323014 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -558.075463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249997 (E_RNA) where: Base-Base interactions energy: -399.841 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.408549 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.096 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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -543.807297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.072480 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.001 local terms energy: -148.477872 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -561.021150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179329 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -151.867 Base-Backbone interact. energy: -0.007 local terms energy: -153.980570 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -51.007 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: 257 Temperature: 1.200000 Total energy: -537.054027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265740 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.002 local terms energy: -138.035200 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -460.292898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.292898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.935638 (E_RNA) where: Base-Base interactions energy: -331.241 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.931 local terms energy: -133.764346 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -463.070265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.407827 (E_RNA) where: Base-Base interactions energy: -344.355 where: short stacking energy: -127.088 Base-Backbone interact. energy: 0.286 local terms energy: -123.338139 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 4.338 (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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -474.886198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.886198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.532517 (E_RNA) where: Base-Base interactions energy: -350.776 where: short stacking energy: -131.273 Base-Backbone interact. energy: 2.083 local terms energy: -128.839279 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 2.646 (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: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -571.892037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.561671 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.219 local terms energy: -168.610567 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.282 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -557.257360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.257360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.632928 (E_RNA) where: Base-Base interactions energy: -408.455 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.001 local terms energy: -150.858783 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -574.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009230 (E_RNA) where: Base-Base interactions energy: -412.846 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.239 local terms energy: -161.923823 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.668 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: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -554.028916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.610214 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.033 local terms energy: -148.309514 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -561.200639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063711 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.576 local terms energy: -167.782421 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.452336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.452336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.309729 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.080 local terms energy: -151.854256 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -473.564771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.564771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088533 (E_RNA) where: Base-Base interactions energy: -354.074 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.067 local terms energy: -121.947380 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 2.524 (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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -530.200214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.200214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.348026 (E_RNA) where: Base-Base interactions energy: -386.302 where: short stacking energy: -144.974 Base-Backbone interact. energy: -0.004 local terms energy: -144.042571 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -452.904756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.904756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.987840 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -118.170 Base-Backbone interact. energy: 0.274 local terms energy: -113.748308 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -35.413 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -442.317420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.317420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.319803 (E_RNA) where: Base-Base interactions energy: -322.311 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.189 local terms energy: -123.819394 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -573.469864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.469864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.823969 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.170 local terms energy: -166.560024 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -572.361367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.394172 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.122 local terms energy: -159.258965 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -561.884098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.884098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225189 (E_RNA) where: Base-Base interactions energy: -401.803 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.013 local terms energy: -160.408775 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -568.825646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898899 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.000 local terms energy: -157.042706 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -50.433 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: 259 Temperature: 1.100000 Total energy: -548.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948402 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.001 local terms energy: -147.135282 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -540.689337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.689337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.993073 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.267 local terms energy: -157.591418 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -490.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979546 (E_RNA) where: Base-Base interactions energy: -359.881 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.635 local terms energy: -133.463770 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 3.141 (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: 259 Temperature: 1.250000 Total energy: -520.833656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.833656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969543 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.046 local terms energy: -136.340774 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -451.604155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.604155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.479417 (E_RNA) where: Base-Base interactions energy: -329.759 where: short stacking energy: -118.581 Base-Backbone interact. energy: -1.210 local terms energy: -121.510156 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.875 (S_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: 259 Temperature: 1.350000 Total energy: -423.187131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.187131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.455094 (E_RNA) where: Base-Base interactions energy: -294.652 where: short stacking energy: -96.768 Base-Backbone interact. energy: -0.736 local terms energy: -131.067463 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -577.735487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.735487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860395 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.000 local terms energy: -162.597704 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.654 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -567.552235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.552235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718096 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -160.504 Base-Backbone interact. energy: 1.344 local terms energy: -158.166291 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -559.907351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.907351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014217 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -154.593 Base-Backbone interact. energy: -0.035 local terms energy: -154.565452 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -548.529515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.529515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.722754 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.019 local terms energy: -157.680535 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -540.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.583286 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.020 local terms energy: -149.587811 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -535.278720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.278720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071339 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -151.088 Base-Backbone interact. energy: -0.006 local terms energy: -141.410939 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -49.753 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -488.631913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.009517 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -127.397 Base-Backbone interact. energy: 0.209 local terms energy: -124.340865 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -523.246608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.246608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974716 (E_RNA) where: Base-Base interactions energy: -382.938 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.003 local terms energy: -141.033551 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. 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: -449.067126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.067126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.082418 (E_RNA) where: Base-Base interactions energy: -332.921 where: short stacking energy: -120.072 Base-Backbone interact. energy: -1.000 local terms energy: -119.161396 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -452.775853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.775853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933406 (E_RNA) where: Base-Base interactions energy: -320.766 where: short stacking energy: -110.205 Base-Backbone interact. energy: 1.495 local terms energy: -137.662261 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -573.185629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345362 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.042 local terms energy: -168.278509 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -575.282768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.282768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.321843 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -151.144 Base-Backbone interact. energy: -0.000 local terms energy: -165.571517 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -564.601604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844970 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -149.213 Base-Backbone interact. energy: -0.577 local terms energy: -155.659990 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.294 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: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -542.881713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.881713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.188802 (E_RNA) where: Base-Base interactions energy: -393.053 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.004 local terms energy: -150.131867 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -47.390 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: 2 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -552.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.776533 (E_RNA) where: Base-Base interactions energy: -399.597 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.008 local terms energy: -153.961783 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -532.261694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.261694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.041351 (E_RNA) where: Base-Base interactions energy: -390.890 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.003 local terms energy: -142.147925 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -492.562749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.067058 (E_RNA) where: Base-Base interactions energy: -356.297 where: short stacking energy: -124.722 Base-Backbone interact. energy: -0.624 local terms energy: -137.146266 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -529.862449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.862449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533918 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.240 local terms energy: -148.709898 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.416 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -449.180466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.180466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.989562 (E_RNA) where: Base-Base interactions energy: -339.499 where: short stacking energy: -122.446 Base-Backbone interact. energy: -0.005 local terms energy: -116.486017 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 6.809 (S_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: 261 Temperature: 1.350000 Total energy: -439.166435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.166435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.660628 (E_RNA) where: Base-Base interactions energy: -312.076 where: short stacking energy: -101.924 Base-Backbone interact. energy: 0.508 local terms energy: -132.092994 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 4.494 (S_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: 262 Temperature: 0.900000 Total energy: -573.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075762 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.505419 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.027 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -575.826874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.399237 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.001 local terms energy: -163.683430 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -567.965586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.965586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258800 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.045 local terms energy: -163.837405 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -48.798 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: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -556.250120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.583150 (E_RNA) where: Base-Base interactions energy: -398.494 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.004 local terms energy: -158.084811 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.656 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -526.786263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130977 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -141.094 Base-Backbone interact. energy: 0.461 local terms energy: -141.106024 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.288 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -545.119570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.119570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.480407 (E_RNA) where: Base-Base interactions energy: -396.135 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.045 local terms energy: -149.884488 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -528.684737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.684737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200489 (E_RNA) where: Base-Base interactions energy: -375.496 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.006 local terms energy: -153.698440 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.213 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -457.608359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.620791 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -121.402 Base-Backbone interact. energy: 1.282 local terms energy: -106.358307 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -8.335 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -475.894372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.464304 (E_RNA) where: Base-Base interactions energy: -343.903 where: short stacking energy: -127.319 Base-Backbone interact. energy: 0.243 local terms energy: -134.804049 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -38.965 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -450.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.356769 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -129.728 Base-Backbone interact. energy: 3.902 local terms energy: -124.643944 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -564.926103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181464 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.046 local terms energy: -164.753862 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -570.060174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615522 (E_RNA) where: Base-Base interactions energy: -399.012 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.001 local terms energy: -171.602118 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.305 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: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -565.313499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481073 (E_RNA) where: Base-Base interactions energy: -405.523 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.000 local terms energy: -159.958243 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.685 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -547.421156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.421156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995702 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.003 local terms energy: -143.861225 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -49.581 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: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -539.132254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.132254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.360910 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.043 local terms energy: -154.277907 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -541.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.520399 (E_RNA) where: Base-Base interactions energy: -391.376 where: short stacking energy: -146.605 Base-Backbone interact. energy: -0.007 local terms energy: -150.137854 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -530.324703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.324703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.456980 (E_RNA) where: Base-Base interactions energy: -395.408 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.075 local terms energy: -134.973751 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -476.528536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801033 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -120.996 Base-Backbone interact. energy: -0.752 local terms energy: -122.513197 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 3.272 (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: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -467.399858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.399858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.622864 (E_RNA) where: Base-Base interactions energy: -333.434 where: short stacking energy: -118.246 Base-Backbone interact. energy: 1.148 local terms energy: -140.337765 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -451.729958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.729958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.678761 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -123.398 Base-Backbone interact. energy: 3.186 local terms energy: -120.201269 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 2.949 (S_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: 264 Temperature: 0.900000 Total energy: -573.994773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.303986 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.042 local terms energy: -160.447445 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -561.445971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575787 (E_RNA) where: Base-Base interactions energy: -413.877 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.031 local terms energy: -147.667973 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -566.830651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230002 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.002 local terms energy: -156.641398 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -51.065 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -550.365947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.365947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773913 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.003 local terms energy: -143.406673 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -547.610371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161027 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.010 local terms energy: -148.407476 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -540.217030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.217030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.665505 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.002 local terms energy: -150.935292 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -525.106127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.778269 (E_RNA) where: Base-Base interactions energy: -374.424 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.405 local terms energy: -150.949005 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -471.163355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.163355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.979228 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -121.794 Base-Backbone interact. energy: -0.986 local terms energy: -130.650329 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 1.816 (S_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: 264 Temperature: 1.300000 Total energy: -446.217463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.126461 (E_RNA) where: Base-Base interactions energy: -325.870 where: short stacking energy: -124.183 Base-Backbone interact. energy: -1.953 local terms energy: -122.303896 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 3.909 (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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -469.391047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.391047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.198100 (E_RNA) where: Base-Base interactions energy: -347.968 where: short stacking energy: -130.149 Base-Backbone interact. energy: -0.667 local terms energy: -121.563432 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -579.504189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.504189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773888 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -163.110769 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -48.482 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: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -574.641887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.054128 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.011 local terms energy: -164.142122 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -48.785 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -564.013095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.222770 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.004 local terms energy: -158.042783 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -553.995473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.186886 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -145.774 Base-Backbone interact. energy: -0.001 local terms energy: -161.656194 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.198 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -542.257070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.458329 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.002 local terms energy: -154.718006 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.694 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: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -534.440777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.782316 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.001 local terms energy: -134.236917 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -538.230707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.230707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.794041 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -147.509 Base-Backbone interact. energy: -0.575 local terms energy: -145.347024 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -476.460982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.460026 (E_RNA) where: Base-Base interactions energy: -351.863 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.026 local terms energy: -125.623512 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -442.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.361508 (E_RNA) where: Base-Base interactions energy: -327.526 where: short stacking energy: -126.535 Base-Backbone interact. energy: 0.516 local terms energy: -122.352347 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -458.856001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.856001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.616637 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -121.253 Base-Backbone interact. energy: -1.568 local terms energy: -122.378028 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.761 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -584.834105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.376711 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.014 local terms energy: -169.602266 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -52.966 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -573.752553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854392 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.000 local terms energy: -154.688687 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -556.089769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.089769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.283240 (E_RNA) where: Base-Base interactions energy: -405.884 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.004 local terms energy: -150.886948 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -556.677467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.677467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.133725 (E_RNA) where: Base-Base interactions energy: -401.696 where: short stacking energy: -152.373 Base-Backbone interact. energy: -0.003 local terms energy: -155.434703 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -522.687468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.687468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219598 (E_RNA) where: Base-Base interactions energy: -377.436 where: short stacking energy: -135.827 Base-Backbone interact. energy: -0.083 local terms energy: -145.700878 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.640 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -529.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.563492 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.001 local terms energy: -145.884604 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -47.616 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: 266 Temperature: 1.200000 Total energy: -531.589874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.976004 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.005 local terms energy: -131.903287 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -46.693 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: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -467.112353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.112353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.676403 (E_RNA) where: Base-Base interactions energy: -348.361 where: short stacking energy: -119.925 Base-Backbone interact. energy: -0.197 local terms energy: -120.118895 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -448.605218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.605218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.350929 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -113.218 Base-Backbone interact. energy: 0.267 local terms energy: -129.034507 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -459.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594243 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -121.247 Base-Backbone interact. energy: -0.968 local terms energy: -118.176841 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -38.275 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -578.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.958040 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.001 local terms energy: -164.188430 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.845 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: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -569.224975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.224975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.456418 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.001 local terms energy: -160.760833 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.290853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626440 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.055 local terms energy: -154.260706 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.652 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: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -535.245022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.245022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947180 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -144.327 Base-Backbone interact. energy: -0.002 local terms energy: -145.418487 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -558.861318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197537 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -152.615 Base-Backbone interact. energy: -0.000 local terms energy: -156.479579 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.336 (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: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -538.608959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.920178 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.001 local terms energy: -144.934932 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -48.070 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -518.908048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671961 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.010 local terms energy: -142.484521 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -47.804 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: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -463.032621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.032621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.321447 (E_RNA) where: Base-Base interactions energy: -342.002 where: short stacking energy: -127.838 Base-Backbone interact. energy: -0.280 local terms energy: -125.040136 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 4.289 (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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -459.708134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.708134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.588511 (E_RNA) where: Base-Base interactions energy: -331.277 where: short stacking energy: -119.083 Base-Backbone interact. energy: 1.656 local terms energy: -133.967232 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -437.851769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.851769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805560 (E_RNA) where: Base-Base interactions energy: -333.133 where: short stacking energy: -117.178 Base-Backbone interact. energy: -1.146 local terms energy: -104.526600 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.954 (S_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: 268 Temperature: 0.900000 Total energy: -580.530203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.808099 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.277 local terms energy: -167.847020 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.932 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -570.834695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111658 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -155.427 Base-Backbone interact. energy: 0.176 local terms energy: -166.132718 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.931 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: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -554.644110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.644110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.872661 (E_RNA) where: Base-Base interactions energy: -404.517 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.000 local terms energy: -150.355689 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -44.592 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -557.294562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412945 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.001 local terms energy: -151.793622 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -550.451731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.451731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821231 (E_RNA) where: Base-Base interactions energy: -396.614 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.212 local terms energy: -153.995043 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.608 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: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -539.268586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.268586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440908 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.002 local terms energy: -146.008858 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.143 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -528.319051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.319051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680126 (E_RNA) where: Base-Base interactions energy: -383.456 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.042 local terms energy: -145.182101 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -47.105 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -467.981264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.465517 (E_RNA) where: Base-Base interactions energy: -335.679 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.339 local terms energy: -134.447810 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -464.431205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.106807 (E_RNA) where: Base-Base interactions energy: -357.888 where: short stacking energy: -126.772 Base-Backbone interact. energy: 5.499 local terms energy: -117.717843 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -390.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985706 (E_RNA) where: Base-Base interactions energy: -283.655 where: short stacking energy: -97.972 Base-Backbone interact. energy: -1.304 local terms energy: -110.027214 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 4.950 (S_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: 269 Temperature: 0.900000 Total energy: -572.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.655049 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.007 local terms energy: -167.595474 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -48.491 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: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -574.424139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.766117 (E_RNA) where: Base-Base interactions energy: -408.434 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.000 local terms energy: -166.331507 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -49.271 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: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -554.285738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944132 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -156.648 Base-Backbone interact. energy: -0.001 local terms energy: -149.413061 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.672 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -567.644092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.032851 (E_RNA) where: Base-Base interactions energy: -400.910 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.000 local terms energy: -167.122739 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -552.209583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734657 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.009 local terms energy: -155.628397 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.750 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -547.152249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.522257 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.631 local terms energy: -153.521964 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -527.212188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.212188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.691975 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -145.418 Base-Backbone interact. energy: -0.007 local terms energy: -147.352645 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -46.305 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -485.897378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.897378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.373254 (E_RNA) where: Base-Base interactions energy: -348.578 where: short stacking energy: -124.516 Base-Backbone interact. energy: 1.991 local terms energy: -139.785950 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -38.042 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: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -457.114436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.114436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431747 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -121.252 Base-Backbone interact. energy: 0.909 local terms energy: -126.756516 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -386.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.176970 (E_RNA) where: Base-Base interactions energy: -289.193 where: short stacking energy: -104.878 Base-Backbone interact. energy: -1.119 local terms energy: -103.865063 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -29.567 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -577.071067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245025 (E_RNA) where: Base-Base interactions energy: -412.192 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.003 local terms energy: -165.049272 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -562.971326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374943 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.305 local terms energy: -156.134315 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -568.185334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.185334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364074 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.002 local terms energy: -159.303292 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.651 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -551.426403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325235 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.001 local terms energy: -154.878773 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -48.439 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -543.832787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.196486 (E_RNA) where: Base-Base interactions energy: -399.184 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.005 local terms energy: -145.007688 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -47.012 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: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -541.093643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.471028 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.004 local terms energy: -152.354012 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -48.818 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -527.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.475322 (E_RNA) where: Base-Base interactions energy: -381.596 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.240 local terms energy: -145.639470 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -48.554 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: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -473.833586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.833586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.541297 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -131.523 Base-Backbone interact. energy: 0.947 local terms energy: -127.430368 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.174 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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -452.442514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.442514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.447992 (E_RNA) where: Base-Base interactions energy: -337.731 where: short stacking energy: -117.316 Base-Backbone interact. energy: 0.216 local terms energy: -118.932389 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -375.667731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.667731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757962 (E_RNA) where: Base-Base interactions energy: -275.034 where: short stacking energy: -98.745 Base-Backbone interact. energy: -0.850 local terms energy: -108.874582 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -28.321 Dist. restrs. and SS energy: 9.090 (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: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -576.540193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.862727 (E_RNA) where: Base-Base interactions energy: -410.339 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.000 local terms energy: -166.523862 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -51.652 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -568.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456111 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -150.774 Base-Backbone interact. energy: -0.022 local terms energy: -166.053294 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -560.040416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399584 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.004 local terms energy: -154.513892 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -49.191 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -545.626368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.626368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965997 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.581 local terms energy: -151.028122 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -544.395572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.395572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093540 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -152.020 Base-Backbone interact. energy: 0.234 local terms energy: -152.062119 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.141 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -532.325518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.325518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891873 (E_RNA) where: Base-Base interactions energy: -377.798 where: short stacking energy: -143.140 Base-Backbone interact. energy: -0.280 local terms energy: -154.813910 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -536.494137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.922027 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.006 local terms energy: -147.737010 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -477.912464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.912464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.103597 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.979 local terms energy: -124.936654 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.244 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: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -470.772358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.772358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.480945 (E_RNA) where: Base-Base interactions energy: -341.501 where: short stacking energy: -125.759 Base-Backbone interact. energy: 0.427 local terms energy: -132.406461 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 2.709 (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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -379.961081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.961081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388681 (E_RNA) where: Base-Base interactions energy: -282.410 where: short stacking energy: -102.660 Base-Backbone interact. energy: -0.242 local terms energy: -103.736400 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -573.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865855 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.008 local terms energy: -157.467196 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -572.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.451665 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.124 local terms energy: -161.558297 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -552.734956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.734956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.009260 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.002 local terms energy: -153.877267 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -47.011 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: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -566.444783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795607 (E_RNA) where: Base-Base interactions energy: -411.034 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.244 local terms energy: -155.518002 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -542.454079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.454079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101454 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.068 local terms energy: -135.797583 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -49.227 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -522.014701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.876276 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.413 local terms energy: -150.898830 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -495.350471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.909794 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -136.898 Base-Backbone interact. energy: -0.805 local terms energy: -128.685927 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -541.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943245 (E_RNA) where: Base-Base interactions energy: -390.135 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.005 local terms energy: -151.803021 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -451.472699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.472699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.671768 (E_RNA) where: Base-Base interactions energy: -338.894 where: short stacking energy: -124.320 Base-Backbone interact. energy: 2.412 local terms energy: -118.189668 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 3.199 (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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -412.024387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.024387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.722570 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.439 local terms energy: -107.977014 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -575.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.712197 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.002 local terms energy: -162.388336 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -52.256 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -566.113983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.113983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357245 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.001 local terms energy: -161.937156 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.840 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -556.288228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.638708 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -149.857 Base-Backbone interact. energy: -0.927 local terms energy: -165.409615 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -47.470 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -556.837713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.837713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288187 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.003 local terms energy: -156.374808 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -48.686 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -538.892809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.892809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248542 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -153.406 Base-Backbone interact. energy: -0.165 local terms energy: -138.696867 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -527.477184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.477184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.652449 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.001 local terms energy: -139.998393 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -475.242830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.992471 (E_RNA) where: Base-Base interactions energy: -366.741 where: short stacking energy: -132.054 Base-Backbone interact. energy: 0.832 local terms energy: -110.083388 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -37.370 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: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -530.198925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605529 (E_RNA) where: Base-Base interactions energy: -393.045 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.283 local terms energy: -137.276820 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -48.283 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -457.167486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.510948 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -124.523 Base-Backbone interact. energy: -0.336 local terms energy: -119.329838 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 4.343 (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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -424.638919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.638919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.671327 (E_RNA) where: Base-Base interactions energy: -296.425 where: short stacking energy: -106.583 Base-Backbone interact. energy: -0.304 local terms energy: -131.942428 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -585.981422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.981422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.222693 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.001 local terms energy: -168.046460 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -52.114 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -565.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136349 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.000 local terms energy: -157.015257 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -554.269149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.890158 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -149.563 Base-Backbone interact. energy: 0.193 local terms energy: -161.083320 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -555.348461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.577382 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.002 local terms energy: -150.571710 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.229 (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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -528.421238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.421238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.733953 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.001 local terms energy: -136.747314 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -532.247206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.703075 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.050 local terms energy: -149.729345 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -536.075033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.075033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.269853 (E_RNA) where: Base-Base interactions energy: -383.602 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.934 local terms energy: -152.734064 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -476.161520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134171 (E_RNA) where: Base-Base interactions energy: -340.896 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.751 local terms energy: -136.487769 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -443.372461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.372461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.578651 (E_RNA) where: Base-Base interactions energy: -327.198 where: short stacking energy: -117.301 Base-Backbone interact. energy: 0.459 local terms energy: -118.839817 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -434.057257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.057257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.333499 (E_RNA) where: Base-Base interactions energy: -325.695 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.096 local terms energy: -111.542688 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -580.700029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.700029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.983481 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.029 local terms energy: -160.802075 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -577.433368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910208 (E_RNA) where: Base-Base interactions energy: -416.432 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.477068 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.604 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: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -565.799541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.962009 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.005 local terms energy: -155.630526 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -50.733 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -553.584073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084026 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.002 local terms energy: -148.045371 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -538.698522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.698522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.817048 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.157 local terms energy: -137.685393 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -47.132 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -538.353350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.639818 (E_RNA) where: Base-Base interactions energy: -390.459 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.005 local terms energy: -148.175694 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -531.131672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.131672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.862777 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.005 local terms energy: -141.139645 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.149 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: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -472.289399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.094979 (E_RNA) where: Base-Base interactions energy: -350.010 where: short stacking energy: -135.237 Base-Backbone interact. energy: -0.685 local terms energy: -122.399888 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.806 (S_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: -470.121495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.857354 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -130.753 Base-Backbone interact. energy: 0.153 local terms energy: -116.408793 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 4.736 (S_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: 275 Temperature: 1.350000 Total energy: -441.553922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.553922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.265371 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.375 local terms energy: -105.849762 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 2.711 (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: 276 Temperature: 0.900000 Total energy: -576.832431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.832431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242438 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.007 local terms energy: -162.568067 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -567.735241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.735241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880100 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.002 local terms energy: -161.310156 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -50.688 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -556.702124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.702124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945181 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.002 local terms energy: -151.858928 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.180 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -555.925828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.925828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.339077 (E_RNA) where: Base-Base interactions energy: -403.768 where: short stacking energy: -154.248 Base-Backbone interact. energy: -0.002 local terms energy: -153.104029 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -549.843175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.410444 (E_RNA) where: Base-Base interactions energy: -402.415 where: short stacking energy: -151.600 Base-Backbone interact. energy: 1.671 local terms energy: -149.666574 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.618 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: 276 Temperature: 1.150000 Total energy: -519.533469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145494 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.001 local terms energy: -138.262203 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -538.365906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.365906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072086 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.090 local terms energy: -149.739264 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -49.527 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -487.813522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.539774 (E_RNA) where: Base-Base interactions energy: -363.732 where: short stacking energy: -133.001 Base-Backbone interact. energy: 0.616 local terms energy: -125.423168 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.557 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: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -463.447008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.447008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.708670 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.363 local terms energy: -131.186502 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -469.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.618114 (E_RNA) where: Base-Base interactions energy: -334.265 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.104 local terms energy: -143.248958 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -584.118587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.118587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414292 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.003 local terms energy: -167.112849 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -569.227777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302769 (E_RNA) where: Base-Base interactions energy: -411.288 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.402 local terms energy: -157.612693 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -560.929247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.994201 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.003 local terms energy: -153.777000 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.492 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216133 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.005 local terms energy: -152.369125 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.900 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -554.084179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.084179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360665 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.002 local terms energy: -155.032380 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -542.778408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.097364 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.166 local terms energy: -153.700716 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.088 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: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -519.903339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.903339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.609926 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -147.088 Base-Backbone interact. energy: -0.001 local terms energy: -138.721885 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -474.317094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.317094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.589368 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -126.107 Base-Backbone interact. energy: -0.174 local terms energy: -145.509736 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 5.272 (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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -473.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457331 (E_RNA) where: Base-Base interactions energy: -343.163 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.195 local terms energy: -134.565950 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -455.860271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.860271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.815586 (E_RNA) where: Base-Base interactions energy: -330.531 where: short stacking energy: -122.397 Base-Backbone interact. energy: 0.809 local terms energy: -130.093165 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 3.955 (S_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: 278 Temperature: 0.900000 Total energy: -585.805930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.027870 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.000 local terms energy: -169.570048 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.307 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -574.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446701 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.001 local terms energy: -172.170979 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -566.635670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307094 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.002 local terms energy: -156.839399 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.551 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: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -555.630520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846518 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -150.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.875787 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.459 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: 278 Temperature: 1.100000 Total energy: -558.264870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.805505 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.002 local terms energy: -151.908849 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.976 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: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -550.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.126112 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.002 local terms energy: -158.499562 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -520.378838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.804905 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -144.640 Base-Backbone interact. energy: -0.001 local terms energy: -135.175643 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -48.360 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -479.519352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.598261 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.238 local terms energy: -135.331837 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -467.640830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.640830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.129199 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -132.096 Base-Backbone interact. energy: 0.859 local terms energy: -102.621765 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -34.991 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: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -454.258937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.258937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.381242 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -118.386 Base-Backbone interact. energy: 0.498 local terms energy: -118.747850 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -583.057561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145899 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.047 local terms energy: -167.807174 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -568.649876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892894 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -152.801 Base-Backbone interact. energy: -0.036 local terms energy: -157.556659 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.474 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: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -568.177127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.177127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412044 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.000 local terms energy: -156.685170 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -564.644643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.644643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085111 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.000 local terms energy: -154.698224 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -556.761427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.876689 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -152.347 Base-Backbone interact. energy: -0.004 local terms energy: -161.598805 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.363 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: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -536.130850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479221 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.000 local terms energy: -141.941034 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -543.333844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.333844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.730812 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.413 local terms energy: -141.321614 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.129 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -483.036317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.036317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786603 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.308 local terms energy: -128.206290 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 2.750 (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: 279 Temperature: 1.300000 Total energy: -473.842030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.842030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.856372 (E_RNA) where: Base-Base interactions energy: -342.193 where: short stacking energy: -124.095 Base-Backbone interact. energy: -0.751 local terms energy: -132.944805 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -449.684079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.684079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.136167 (E_RNA) where: Base-Base interactions energy: -330.801 where: short stacking energy: -122.526 Base-Backbone interact. energy: 0.136 local terms energy: -124.762233 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -569.170926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.295747 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -159.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.369663 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -49.311 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -565.698876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.698876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.992983 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.008 local terms energy: -164.584093 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -570.607068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238423 (E_RNA) where: Base-Base interactions energy: -408.638 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.019 local terms energy: -162.581812 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -552.862878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.862878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102058 (E_RNA) where: Base-Base interactions energy: -395.053 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.060 local terms energy: -158.989695 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -546.781342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262777 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.000 local terms energy: -143.806891 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -48.359 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -554.047283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316720 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.141 local terms energy: -157.563235 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.684 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -531.248057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.248057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.038933 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.280 local terms energy: -139.039067 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.167 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -464.719824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.642475 (E_RNA) where: Base-Base interactions energy: -334.710 where: short stacking energy: -117.884 Base-Backbone interact. energy: 0.693 local terms energy: -131.625754 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.923 (S_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: 280 Temperature: 1.300000 Total energy: -470.218265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.788765 (E_RNA) where: Base-Base interactions energy: -348.355 where: short stacking energy: -129.433 Base-Backbone interact. energy: -0.720 local terms energy: -123.714179 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -460.416431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.416431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.957486 (E_RNA) where: Base-Base interactions energy: -352.565 where: short stacking energy: -127.454 Base-Backbone interact. energy: 2.932 local terms energy: -113.324624 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -572.552086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976522 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.000 local terms energy: -161.475041 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -580.751633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.751633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978436 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.000 local terms energy: -163.501615 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -49.351 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -564.137767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390719 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.001 local terms energy: -160.850363 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.469 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -564.440934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746972 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.492 local terms energy: -166.388469 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -550.610785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.610785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.275305 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.003 local terms energy: -151.195751 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.681 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -539.655285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905201 (E_RNA) where: Base-Base interactions energy: -397.617 where: short stacking energy: -155.096 Base-Backbone interact. energy: -0.003 local terms energy: -142.285589 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -49.498 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: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -534.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453226 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -147.048 Base-Backbone interact. energy: -0.041 local terms energy: -149.808118 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -476.415753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.415753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.848268 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -129.986 Base-Backbone interact. energy: -1.079 local terms energy: -123.258364 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 5.433 (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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -435.695063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.695063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.397686 (E_RNA) where: Base-Base interactions energy: -328.344 where: short stacking energy: -117.063 Base-Backbone interact. energy: 0.641 local terms energy: -111.694556 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 3.703 (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: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -470.117104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.839741 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -128.541 Base-Backbone interact. energy: -0.616 local terms energy: -133.271581 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.094 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: 282 Temperature: 0.900000 Total energy: -572.235027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.235027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634466 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.002 local terms energy: -158.419937 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.055 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: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -566.255905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.426493 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.002 local terms energy: -153.018291 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -564.491659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584189 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.006 local terms energy: -161.448411 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -51.860 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -557.202985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933825 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -153.449 Base-Backbone interact. energy: -0.008 local terms energy: -159.857464 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.763 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -555.041388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.041388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514486 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.698 local terms energy: -162.867540 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -532.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082819 (E_RNA) where: Base-Base interactions energy: -394.256 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.003 local terms energy: -138.823346 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -534.908366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.908366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188350 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.241 local terms energy: -146.872546 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -477.917515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.917515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.242585 (E_RNA) where: Base-Base interactions energy: -361.452 where: short stacking energy: -131.374 Base-Backbone interact. energy: 0.752 local terms energy: -119.542758 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -428.936654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.936654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.195790 (E_RNA) where: Base-Base interactions energy: -317.436 where: short stacking energy: -109.759 Base-Backbone interact. energy: 1.030 local terms energy: -116.788962 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -454.540245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.540245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.279889 (E_RNA) where: Base-Base interactions energy: -327.967 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.146 local terms energy: -127.167381 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -35.456 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -572.893384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.031136 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.631 local terms energy: -163.159631 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.818 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: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -577.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985116 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -156.947 Base-Backbone interact. energy: -0.000 local terms energy: -164.902120 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -562.858771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999213 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.059 local terms energy: -153.503563 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -48.402 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: 283 Temperature: 1.050000 Total energy: -558.573853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.573853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699802 (E_RNA) where: Base-Base interactions energy: -402.183 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.010 local terms energy: -157.213173 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -545.723458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.265161 (E_RNA) where: Base-Base interactions energy: -396.338 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.004 local terms energy: -149.922613 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -549.301639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.301639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666264 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -145.885 Base-Backbone interact. energy: -0.123 local terms energy: -153.728447 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.365 (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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -534.010696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.010696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284423 (E_RNA) where: Base-Base interactions energy: -403.171 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.002 local terms energy: -131.111831 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -472.559149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.166441 (E_RNA) where: Base-Base interactions energy: -358.657 where: short stacking energy: -124.194 Base-Backbone interact. energy: 1.893 local terms energy: -116.402546 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -38.546 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: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -448.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.539202 (E_RNA) where: Base-Base interactions energy: -322.352 where: short stacking energy: -116.878 Base-Backbone interact. energy: 2.875 local terms energy: -132.062586 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -435.933804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.933804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.887391 (E_RNA) where: Base-Base interactions energy: -314.045 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.069 local terms energy: -124.773929 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.954 (S_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: 284 Temperature: 0.900000 Total energy: -579.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108309 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.000 local terms energy: -165.476588 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -577.332537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589606 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.000 local terms energy: -168.650868 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -569.666846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226796 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.001 local terms energy: -175.300486 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -558.714129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.081822 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.004 local terms energy: -163.270409 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.273 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -555.324889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.324889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.629671 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.004 local terms energy: -159.426140 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -532.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.886853 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.213 local terms energy: -142.645785 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -51.540 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: 284 Temperature: 1.200000 Total energy: -529.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.888129 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.044 local terms energy: -135.161792 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -462.297054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.206739 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -119.531 Base-Backbone interact. energy: -1.691 local terms energy: -134.152975 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 2.910 (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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -426.840274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.840274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.342213 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -109.183 Base-Backbone interact. energy: 0.568 local terms energy: -112.507670 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 3.502 (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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -503.369415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090584 (E_RNA) where: Base-Base interactions energy: -367.534 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.021 local terms energy: -136.762859 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -577.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.341797 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.002 local terms energy: -169.265495 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -574.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780068 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.173857 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -565.079837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417614 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.001 local terms energy: -159.319424 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -563.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635782 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.001 local terms energy: -162.035932 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -547.737914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.737914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375223 (E_RNA) where: Base-Base interactions energy: -397.400 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.001 local terms energy: -152.144355 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -533.274854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542235 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.001 local terms energy: -135.871730 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.275 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: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -535.345065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.679522 (E_RNA) where: Base-Base interactions energy: -390.067 where: short stacking energy: -145.026 Base-Backbone interact. energy: -0.001 local terms energy: -145.611167 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -46.392 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -458.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.302026 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -118.136 Base-Backbone interact. energy: 2.052 local terms energy: -126.241059 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 2.252 (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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -472.080729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.080729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.274604 (E_RNA) where: Base-Base interactions energy: -360.337 where: short stacking energy: -135.929 Base-Backbone interact. energy: 5.336 local terms energy: -123.504944 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -491.485704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.485704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.195474 (E_RNA) where: Base-Base interactions energy: -363.908 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.646 local terms energy: -127.641493 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -579.789871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181817 (E_RNA) where: Base-Base interactions energy: -411.785 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.001 local terms energy: -168.396388 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -36.728 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -51.549 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: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -572.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484906 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.001 local terms energy: -164.870671 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -562.400711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693565 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.126 local terms energy: -153.150074 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -552.926257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049146 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.001 local terms energy: -149.948322 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -539.571504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202459 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.004 local terms energy: -154.440177 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -542.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.639465 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.002 local terms energy: -146.932896 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.457 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: 286 Temperature: 1.200000 Total energy: -529.694799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.321549 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.003 local terms energy: -145.854833 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -459.503330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.005300 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -131.741 Base-Backbone interact. energy: -1.452 local terms energy: -124.574467 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 7.502 (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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -500.698570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.896536 (E_RNA) where: Base-Base interactions energy: -369.970 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.063 local terms energy: -131.863348 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -457.503253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.503253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.273154 (E_RNA) where: Base-Base interactions energy: -328.089 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.150 local terms energy: -132.033657 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -576.923748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510938 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.002 local terms energy: -166.330402 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -563.935875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.935875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.063621 (E_RNA) where: Base-Base interactions energy: -407.313 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.318726 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -559.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.758340 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.001 local terms energy: -149.248707 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -556.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579737 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.609 local terms energy: -158.778866 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -49.827 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -537.508218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.508218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.079280 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.462 local terms energy: -147.750141 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -46.398 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: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -533.397364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.397364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386088 (E_RNA) where: Base-Base interactions energy: -380.698 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.004 local terms energy: -153.684097 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -536.906020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.906020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.036033 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.004 local terms energy: -147.700356 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -521.272246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.272246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.944717 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -145.306 Base-Backbone interact. energy: -0.005 local terms energy: -150.865002 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -450.480204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.480204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317134 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -121.999 Base-Backbone interact. energy: 3.459 local terms energy: -120.008805 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -455.529197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.529197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.844003 (E_RNA) where: Base-Base interactions energy: -332.746 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.418 local terms energy: -123.680050 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -35.417 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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -579.586842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319961 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.002 local terms energy: -169.306876 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.589 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -579.521731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864810 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.000 local terms energy: -172.124270 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -52.667 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -561.572437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.572437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058798 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.010 local terms energy: -160.311594 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.747 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -555.140467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.140467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653260 (E_RNA) where: Base-Base interactions energy: -403.815 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.241 local terms energy: -151.832386 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -540.156129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494954 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -147.194 Base-Backbone interact. energy: -0.578 local terms energy: -144.492765 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -538.320345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.808241 (E_RNA) where: Base-Base interactions energy: -392.026 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.001 local terms energy: -146.781544 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -531.956801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.956801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246145 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -144.017 Base-Backbone interact. energy: -0.004 local terms energy: -147.829724 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -520.783806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.783806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201551 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.002 local terms energy: -150.159584 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -47.282 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -473.006491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.611900 (E_RNA) where: Base-Base interactions energy: -348.020 where: short stacking energy: -126.335 Base-Backbone interact. energy: 2.008 local terms energy: -128.600258 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -444.493605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.493605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447520 (E_RNA) where: Base-Base interactions energy: -320.108 where: short stacking energy: -118.770 Base-Backbone interact. energy: 2.315 local terms energy: -129.654145 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -575.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342740 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.123 local terms energy: -175.569332 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -570.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740055 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.001 local terms energy: -164.213832 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -560.808388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156555 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.014 local terms energy: -157.668908 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.679 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -565.892299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.892299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.961357 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.000 local terms energy: -156.840703 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -557.282198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066372 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.521370 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -48.267 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: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -543.727728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.727728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.204616 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.057753 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.931 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -523.539747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560856 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.007 local terms energy: -143.570766 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -465.230569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.230569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921091 (E_RNA) where: Base-Base interactions energy: -342.732 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.734 local terms energy: -128.454709 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -505.327259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.646397 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.016 local terms energy: -136.699799 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -444.360621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.360621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.536402 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -116.688 Base-Backbone interact. energy: 0.460 local terms energy: -131.140769 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -582.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.232585 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -161.970784 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -49.514 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -571.710052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748233 (E_RNA) where: Base-Base interactions energy: -407.981 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.001 local terms energy: -163.766383 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -556.598317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.598317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702951 (E_RNA) where: Base-Base interactions energy: -410.440 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.049 local terms energy: -146.213467 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.336 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: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -548.108728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.597400 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.008 local terms energy: -152.325157 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -553.529074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.529074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.132337 (E_RNA) where: Base-Base interactions energy: -389.588 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.000 local terms energy: -165.178986 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -539.579634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.050553 (E_RNA) where: Base-Base interactions energy: -383.172 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.006 local terms energy: -156.872381 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -48.620 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: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -500.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.709125 (E_RNA) where: Base-Base interactions energy: -355.267 where: short stacking energy: -130.266 Base-Backbone interact. energy: 4.492 local terms energy: -150.934306 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 1.612 (S_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: 290 Temperature: 1.250000 Total energy: -515.813088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.813088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.033860 (E_RNA) where: Base-Base interactions energy: -379.938 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.003 local terms energy: -137.092996 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -48.571 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -503.012312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.148572 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.004 local terms energy: -131.914519 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -441.705535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.705535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.295536 (E_RNA) where: Base-Base interactions energy: -329.692 where: short stacking energy: -119.938 Base-Backbone interact. energy: -0.186 local terms energy: -113.417629 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -568.722030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.846701 (E_RNA) where: Base-Base interactions energy: -402.425 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.010 local terms energy: -166.411678 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.750 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: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -570.914440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067604 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.475063 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -556.637131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.637131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.088038 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.081 local terms energy: -153.018802 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.944 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -562.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.232182 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.002 local terms energy: -163.519361 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -36.352 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -547.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.871558 (E_RNA) where: Base-Base interactions energy: -399.839 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.002 local terms energy: -148.030597 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -50.811 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -541.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891950 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.023 local terms energy: -149.060629 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -49.519 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: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -484.796941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493511 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.284 local terms energy: -133.763889 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -522.184304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.585119 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.003 local terms energy: -140.000373 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -505.214993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.214993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.151405 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.041 local terms energy: -132.454417 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -441.854976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.854976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.346571 (E_RNA) where: Base-Base interactions energy: -320.370 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.257 local terms energy: -124.719850 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.948144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.948144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.431581 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.290 local terms energy: -169.217985 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -48.893 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: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -560.923225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.284659 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.002 local terms energy: -162.454347 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -569.148344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474653 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.000 local terms energy: -162.331054 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -543.644177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.644177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166371 (E_RNA) where: Base-Base interactions energy: -394.908 where: short stacking energy: -143.295 Base-Backbone interact. energy: -0.056 local terms energy: -149.202246 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -51.600 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -553.172380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263981 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.001 local terms energy: -151.541769 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -541.721022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906887 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.001 local terms energy: -155.274824 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -531.431237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.431237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896424 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.001 local terms energy: -150.273430 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.549 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: 292 Temperature: 1.250000 Total energy: -488.088409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.807497 (E_RNA) where: Base-Base interactions energy: -366.904 where: short stacking energy: -131.553 Base-Backbone interact. energy: -0.217 local terms energy: -123.687392 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 2.719 (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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -518.583942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.583942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.097076 (E_RNA) where: Base-Base interactions energy: -360.566 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.081 local terms energy: -158.450838 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -449.065122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.065122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.173090 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -120.114 Base-Backbone interact. energy: -1.020 local terms energy: -123.520819 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -574.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433166 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.002 local terms energy: -163.085636 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -572.125223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.633559 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.001 local terms energy: -164.781121 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -568.844791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.844791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013694 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.591751 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.710 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -552.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.156868 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -154.177 Base-Backbone interact. energy: -0.287 local terms energy: -146.576106 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -543.524793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.524793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731271 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.003 local terms energy: -151.491526 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -48.955 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -530.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813520 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.001 local terms energy: -138.363937 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -538.658103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.658103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912306 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.002 local terms energy: -146.227117 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -529.609271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.100774 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -139.369 Base-Backbone interact. energy: -0.042 local terms energy: -150.521351 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.565376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.565376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.502692 (E_RNA) where: Base-Base interactions energy: -342.163 where: short stacking energy: -124.861 Base-Backbone interact. energy: 1.116 local terms energy: -134.455564 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 2.937 (S_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: 293 Temperature: 1.350000 Total energy: -425.557283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.961768 (E_RNA) where: Base-Base interactions energy: -312.265 where: short stacking energy: -115.018 Base-Backbone interact. energy: 0.589 local terms energy: -119.285895 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 5.404 (S_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: -570.226837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.323728 (E_RNA) where: Base-Base interactions energy: -414.957 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.004 local terms energy: -155.363434 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.795 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: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -567.399379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857220 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.018 local terms energy: -162.323296 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -561.835755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.515026 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.691297 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.803 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -552.446041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.446041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129948 (E_RNA) where: Base-Base interactions energy: -402.444 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.002 local terms energy: -150.863422 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -545.301806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.733979 (E_RNA) where: Base-Base interactions energy: -396.946 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.081 local terms energy: -148.785996 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -550.236531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.398776 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.041 local terms energy: -155.053533 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -48.061 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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -533.884570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.884570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.972946 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.013 local terms energy: -148.972062 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -527.917628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233630 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.005 local terms energy: -141.238406 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.904 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -423.618164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.618164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.564502 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.373 local terms energy: -118.516398 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 6.946 (S_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: 294 Temperature: 1.350000 Total energy: -460.774112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.346197 (E_RNA) where: Base-Base interactions energy: -341.881 where: short stacking energy: -123.075 Base-Backbone interact. energy: -1.688 local terms energy: -120.777203 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 3.572 (S_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: -572.757965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.757965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923591 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.125 local terms energy: -158.161325 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -49.555 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -571.091253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.091253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212298 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -160.598 Base-Backbone interact. energy: -0.001 local terms energy: -164.141085 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.543826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.680422 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.001 local terms energy: -164.839179 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.493 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: 295 Temperature: 1.050000 Total energy: -547.973791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.973791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.331811 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.002 local terms energy: -148.571368 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -541.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408313 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -148.791 Base-Backbone interact. energy: -0.003 local terms energy: -154.069741 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -542.717902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.717902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.905282 (E_RNA) where: Base-Base interactions energy: -396.706 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.029 local terms energy: -146.169996 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -535.404818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.404818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.800219 (E_RNA) where: Base-Base interactions energy: -390.110 where: short stacking energy: -140.946 Base-Backbone interact. energy: -0.042 local terms energy: -145.647850 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -533.446069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.446069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.779898 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.049 local terms energy: -144.713140 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -425.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995717 (E_RNA) where: Base-Base interactions energy: -314.421 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.027 local terms energy: -112.547241 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 1.916 (S_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: 295 Temperature: 1.350000 Total energy: -463.451078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.451078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.967583 (E_RNA) where: Base-Base interactions energy: -340.989 where: short stacking energy: -124.646 Base-Backbone interact. energy: -1.702 local terms energy: -124.277130 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 3.517 (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: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -583.189148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.378359 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.001 local terms energy: -164.325710 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.310 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -576.507351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.507351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642442 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.000 local terms energy: -163.187865 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -553.805248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.805248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137935 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.009 local terms energy: -145.337800 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.674 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -545.210696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.210696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008869 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.005 local terms energy: -139.090354 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -48.182 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -547.094729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318496 (E_RNA) where: Base-Base interactions energy: -394.722 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.577 local terms energy: -152.083133 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -533.743631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.743631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018941 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -139.512 Base-Backbone interact. energy: -0.059 local terms energy: -150.629536 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -530.807557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.807557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.146945 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.008 local terms energy: -146.731009 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -512.614820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.614820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704244 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.009 local terms energy: -141.633046 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -476.167794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.167794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.929671 (E_RNA) where: Base-Base interactions energy: -344.468 where: short stacking energy: -130.693 Base-Backbone interact. energy: 0.872 local terms energy: -135.334098 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -417.915369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.915369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.946435 (E_RNA) where: Base-Base interactions energy: -316.256 where: short stacking energy: -111.611 Base-Backbone interact. energy: 4.457 local terms energy: -109.147230 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -582.288169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.288169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.437565 (E_RNA) where: Base-Base interactions energy: -414.370 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.041 local terms energy: -168.026365 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.019 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -574.586103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.058963 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.000 local terms energy: -163.092129 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.721 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -556.449161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.949745 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -154.771 Base-Backbone interact. energy: -0.611 local terms energy: -159.131383 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.676 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -547.872289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.872289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.425269 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.542 local terms energy: -154.361880 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -547.279203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.409508 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -153.411 Base-Backbone interact. energy: -0.009 local terms energy: -146.877375 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -541.380824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.808270 (E_RNA) where: Base-Base interactions energy: -390.623 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.001 local terms energy: -151.214113 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.427 (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: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -529.834921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.834921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345990 (E_RNA) where: Base-Base interactions energy: -389.900 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.001 local terms energy: -140.445109 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.298 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: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -537.107583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.107583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.898711 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.006 local terms energy: -147.906083 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -49.746 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -479.966570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.966570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.910915 (E_RNA) where: Base-Base interactions energy: -346.401 where: short stacking energy: -118.609 Base-Backbone interact. energy: 4.682 local terms energy: -140.293577 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -438.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.082017 (E_RNA) where: Base-Base interactions energy: -314.108 where: short stacking energy: -108.748 Base-Backbone interact. energy: 1.648 local terms energy: -127.622464 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.895 (S_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: 298 Temperature: 0.900000 Total energy: -573.225936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.225936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.419782 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.004 local terms energy: -161.352509 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -565.432156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533469 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.003 local terms energy: -150.661379 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -554.677377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.020916 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.281 local terms energy: -156.411165 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -558.908618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350941 (E_RNA) where: Base-Base interactions energy: -406.733 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.004 local terms energy: -153.708224 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -548.146098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.796863 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.002 local terms energy: -151.241268 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -547.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663994 (E_RNA) where: Base-Base interactions energy: -403.097 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.001 local terms energy: -144.566281 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.752 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: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -533.177738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.521449 (E_RNA) where: Base-Base interactions energy: -384.163 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.002 local terms energy: -149.356771 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.396 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: 298 Temperature: 1.250000 Total energy: -535.619774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.619774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.168209 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.002 local terms energy: -152.940760 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.285 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -493.970218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.178739 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -124.037 Base-Backbone interact. energy: 0.959 local terms energy: -132.688610 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.043 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: 298 Temperature: 1.350000 Total energy: -417.681734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.852849 (E_RNA) where: Base-Base interactions energy: -293.560 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.273 local terms energy: -131.019831 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 7.171 (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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -571.052519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.469905 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.000 local terms energy: -159.274298 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -565.482135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.482135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.842847 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.001 local terms energy: -157.458747 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -558.357657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.357657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731894 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -151.949 Base-Backbone interact. energy: -0.000 local terms energy: -156.692142 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -48.265 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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -553.701340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.701340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768101 (E_RNA) where: Base-Base interactions energy: -405.569 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.001 local terms energy: -148.198742 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.520 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: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -550.001252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.445314 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.002 local terms energy: -150.237489 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -544.304395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818434 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.001 local terms energy: -155.197570 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -540.833569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489933 (E_RNA) where: Base-Base interactions energy: -384.317 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.001 local terms energy: -157.171484 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -49.211 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: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -536.200033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.200033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827795 (E_RNA) where: Base-Base interactions energy: -385.327 where: short stacking energy: -149.042 Base-Backbone interact. energy: -0.004 local terms energy: -151.497438 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.255 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: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -473.698779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.633692 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -130.458 Base-Backbone interact. energy: 0.618 local terms energy: -119.880252 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.935 (S_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: 299 Temperature: 1.350000 Total energy: -433.516672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.516672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.896806 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.630 local terms energy: -121.022620 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 1.380 (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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -572.432582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.620002 (E_RNA) where: Base-Base interactions energy: -416.644 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.281 local terms energy: -155.695526 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.637 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -565.253129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.253129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815876 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.373 local terms energy: -156.855811 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -559.195712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.195712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496502 (E_RNA) where: Base-Base interactions energy: -405.613 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.002 local terms energy: -153.881656 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -46.993 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: 300 Temperature: 1.050000 Total energy: -554.999619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308309 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -159.876 Base-Backbone interact. energy: -0.001 local terms energy: -152.127875 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -51.845 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: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -553.760827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.992644 (E_RNA) where: Base-Base interactions energy: -401.938 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.001 local terms energy: -152.054182 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -537.571010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130575 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.002 local terms energy: -148.068378 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -544.987702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.090118 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.252 local terms energy: -151.295409 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.377 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: 300 Temperature: 1.250000 Total energy: -539.354835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728477 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.001 local terms energy: -144.107461 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -421.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.360570 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -107.572 Base-Backbone interact. energy: 4.050 local terms energy: -126.450386 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 5.221 (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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -459.755552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.755552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.716906 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -124.474 Base-Backbone interact. energy: -1.429 local terms energy: -108.899249 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.961 (S_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: 301 Temperature: 0.900000 Total energy: -570.343449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733576 (E_RNA) where: Base-Base interactions energy: -416.055 where: short stacking energy: -159.672 Base-Backbone interact. energy: 0.004 local terms energy: -154.682775 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -52.491 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -584.137306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931039 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.006 local terms energy: -164.584822 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -564.691025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.691025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061023 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.004 local terms energy: -153.585403 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -52.046 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -551.111684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.551812 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -152.553 Base-Backbone interact. energy: -0.001 local terms energy: -145.994098 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -537.558315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.196182 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.005 local terms energy: -150.446234 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -535.921397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.921397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.109014 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -138.536 Base-Backbone interact. energy: -0.239 local terms energy: -153.551823 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -523.558013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.935873 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.024 local terms energy: -149.885308 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -533.655046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.655046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736553 (E_RNA) where: Base-Base interactions energy: -388.779 where: short stacking energy: -150.737 Base-Backbone interact. energy: -0.052 local terms energy: -146.904638 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -421.020865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.020865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152488 (E_RNA) where: Base-Base interactions energy: -304.528 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.039 local terms energy: -122.586337 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -440.982635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.982635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.547573 (E_RNA) where: Base-Base interactions energy: -318.532 where: short stacking energy: -109.253 Base-Backbone interact. energy: -0.124 local terms energy: -127.120663 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -578.295399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.295399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497556 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.010 local terms energy: -162.613313 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.383 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -570.466652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.792022 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.000 local terms energy: -166.480687 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -564.661701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.661701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.008070 (E_RNA) where: Base-Base interactions energy: -405.213 where: short stacking energy: -156.873 Base-Backbone interact. energy: 0.193 local terms energy: -159.988840 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -49.347 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -555.693465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.693465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870864 (E_RNA) where: Base-Base interactions energy: -404.948 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.014 local terms energy: -150.909568 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -548.320748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.320748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864557 (E_RNA) where: Base-Base interactions energy: -394.282 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.090 local terms energy: -154.492305 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -47.575 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -534.894223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.894223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.978625 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -146.585 Base-Backbone interact. energy: -0.001 local terms energy: -153.986954 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -543.860132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.938468 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -151.571 Base-Backbone interact. energy: -0.001 local terms energy: -143.286648 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -520.304967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.304967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.033168 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.128 local terms energy: -146.376511 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.728 (S_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: -449.791858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.791858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.711386 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.986 local terms energy: -110.800660 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -39.259 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -424.581576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.581576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.726641 (E_RNA) where: Base-Base interactions energy: -328.452 where: short stacking energy: -115.119 Base-Backbone interact. energy: 0.619 local terms energy: -99.928764 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -10.146 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -568.065662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.541683 (E_RNA) where: Base-Base interactions energy: -407.746 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.043 local terms energy: -160.752313 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -572.583045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.126204 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -162.828 Base-Backbone interact. energy: -0.007 local terms energy: -159.538862 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -49.070 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -561.507054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725186 (E_RNA) where: Base-Base interactions energy: -400.115 where: short stacking energy: -153.982 Base-Backbone interact. energy: 0.238 local terms energy: -163.285635 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -558.990266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.990266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491944 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.002 local terms energy: -152.946770 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.361 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -535.607112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746681 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.016 local terms energy: -139.808595 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -536.833734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.319730 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.241 local terms energy: -137.498659 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -47.268 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: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -532.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.100146 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.004 local terms energy: -143.397300 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -518.469880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266327 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.018 local terms energy: -140.645171 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -460.722804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.722804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717623 (E_RNA) where: Base-Base interactions energy: -333.548 where: short stacking energy: -118.007 Base-Backbone interact. energy: 2.285 local terms energy: -131.455113 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -406.191354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.191354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.945651 (E_RNA) where: Base-Base interactions energy: -298.035 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.044 local terms energy: -113.866685 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -571.574416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.574416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.868383 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.001 local terms energy: -163.379516 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -51.249 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: 304 Temperature: 0.950000 Total energy: -568.697583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.747811 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -146.467 Base-Backbone interact. energy: -0.002 local terms energy: -159.595117 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -555.916951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.192083 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.159 local terms energy: -159.906673 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -562.118645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.944824 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.135 local terms energy: -160.639495 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -543.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084424 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.168 local terms energy: -154.220408 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -535.823734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.192377 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.002 local terms energy: -143.876023 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -525.363391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.115222 (E_RNA) where: Base-Base interactions energy: -390.908 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.008 local terms energy: -135.276564 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -530.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040528 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.002 local terms energy: -146.414559 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -454.029894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.029894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.894902 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -122.847 Base-Backbone interact. energy: -0.005 local terms energy: -122.038502 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 1.865 (S_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: 304 Temperature: 1.350000 Total energy: -430.301991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.301991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.463993 (E_RNA) where: Base-Base interactions energy: -314.476 where: short stacking energy: -109.745 Base-Backbone interact. energy: -1.262 local terms energy: -116.726741 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -571.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.427242 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.010 local terms energy: -165.277214 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -566.291580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.291580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402457 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -157.240 Base-Backbone interact. energy: -0.001 local terms energy: -159.452048 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -52.467 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -547.972370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.972370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.287668 (E_RNA) where: Base-Base interactions energy: -403.247 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.001 local terms energy: -145.039544 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.688 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -565.277954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.599964 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -153.084 Base-Backbone interact. energy: -0.041 local terms energy: -160.856001 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -546.524495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.524495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143208 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.037 local terms energy: -144.766056 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -531.915738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.915738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.052353 (E_RNA) where: Base-Base interactions energy: -397.886 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.001 local terms energy: -134.165888 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -45.620 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -538.056776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050348 (E_RNA) where: Base-Base interactions energy: -388.074 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.002 local terms energy: -150.974617 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.994 (S_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: 305 Temperature: 1.250000 Total energy: -528.527509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.797019 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -146.484 Base-Backbone interact. energy: -0.001 local terms energy: -146.401220 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -461.218969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.218969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.175293 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -126.696 Base-Backbone interact. energy: 0.172 local terms energy: -122.285911 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 3.956 (S_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: 305 Temperature: 1.350000 Total energy: -425.970676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.970676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.864620 (E_RNA) where: Base-Base interactions energy: -309.201 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.100 local terms energy: -123.563153 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -571.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.721519 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.304 local terms energy: -163.235439 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -564.156927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.156927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.506382 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.003 local terms energy: -159.178712 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -48.962 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -556.157877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.845692 (E_RNA) where: Base-Base interactions energy: -397.630 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.002 local terms energy: -159.214466 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.391 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -549.068668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.461470 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.002 local terms energy: -141.367126 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -47.709 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -540.351892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.351892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962619 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.050 local terms energy: -143.735724 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -47.873 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -541.304536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947763 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.009 local terms energy: -158.401735 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.541 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -538.511692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.511692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837695 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.004 local terms energy: -143.388012 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -524.557785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.557785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.488892 (E_RNA) where: Base-Base interactions energy: -385.975 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.002 local terms energy: -139.512428 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.931 (S_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: 306 Temperature: 1.300000 Total energy: -466.074125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.074125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.479128 (E_RNA) where: Base-Base interactions energy: -343.899 where: short stacking energy: -115.297 Base-Backbone interact. energy: 1.756 local terms energy: -124.336858 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -407.617970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.617970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.639457 (E_RNA) where: Base-Base interactions energy: -309.483 where: short stacking energy: -112.429 Base-Backbone interact. energy: 0.778 local terms energy: -100.933740 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -577.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.707872 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.001 local terms energy: -159.612313 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.931 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: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -578.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221886 (E_RNA) where: Base-Base interactions energy: -410.833 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.004 local terms energy: -168.385128 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -563.846257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.846257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.035416 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.010 local terms energy: -160.900493 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -50.753 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: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -553.011530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148189 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -153.312 Base-Backbone interact. energy: -0.148 local terms energy: -150.645728 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -545.318260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788825 (E_RNA) where: Base-Base interactions energy: -396.182 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.000 local terms energy: -149.606833 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -45.718 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -543.291101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453249 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.002 local terms energy: -148.868493 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -534.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.854794 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -149.811 Base-Backbone interact. energy: -0.002 local terms energy: -139.022456 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -526.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.483139 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -141.547 Base-Backbone interact. energy: -0.043 local terms energy: -142.003262 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.265 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: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -453.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.116004 (E_RNA) where: Base-Base interactions energy: -317.130 where: short stacking energy: -117.450 Base-Backbone interact. energy: 2.511 local terms energy: -143.497231 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -428.228237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.228237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.028092 (E_RNA) where: Base-Base interactions energy: -330.565 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.296 local terms energy: -101.167197 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 3.800 (S_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: 308 Temperature: 0.900000 Total energy: -575.367291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.780479 (E_RNA) where: Base-Base interactions energy: -413.808 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.293 local terms energy: -161.679622 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -49.157 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: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -570.940747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.940747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192664 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.001 local terms energy: -151.315672 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.679 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: 308 Temperature: 1.000000 Total energy: -559.560887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.724627 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.509355 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -555.334521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.438819 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.029 local terms energy: -158.114483 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -552.656215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.997322 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.006 local terms energy: -154.786958 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -49.069 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -537.622407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.991107 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.001 local terms energy: -139.037809 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -525.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851823 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.762 local terms energy: -150.158234 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.068 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -527.008792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.008792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.550975 (E_RNA) where: Base-Base interactions energy: -383.877 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.006 local terms energy: -143.667784 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.997 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -453.526853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.526853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.108832 (E_RNA) where: Base-Base interactions energy: -349.780 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.844 local terms energy: -103.485186 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -438.563139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.563139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.145103 (E_RNA) where: Base-Base interactions energy: -325.603 where: short stacking energy: -122.251 Base-Backbone interact. energy: -0.568 local terms energy: -115.973564 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 3.582 (S_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: 309 Temperature: 0.900000 Total energy: -571.660668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783514 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -161.665 Base-Backbone interact. energy: -0.179 local terms energy: -157.721210 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -572.504789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.652738 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.000 local terms energy: -160.650812 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.949 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -559.823906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.823906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308566 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -149.841 Base-Backbone interact. energy: -0.008 local terms energy: -159.704854 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -554.971484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097376 (E_RNA) where: Base-Base interactions energy: -395.233 where: short stacking energy: -150.286 Base-Backbone interact. energy: -0.015 local terms energy: -160.848924 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 1.126 (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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -556.366548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.366548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875222 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.003 local terms energy: -162.831533 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -51.836 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: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -531.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168738 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.002 local terms energy: -142.103061 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -528.293442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.293442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203353 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -149.697 Base-Backbone interact. energy: 1.462 local terms energy: -148.062660 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -47.243 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -521.804313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.804313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.134869 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -145.859 Base-Backbone interact. energy: 0.545 local terms energy: -133.913661 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.379 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -461.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.453198 (E_RNA) where: Base-Base interactions energy: -345.747 where: short stacking energy: -116.414 Base-Backbone interact. energy: 0.777 local terms energy: -120.483588 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 3.772 (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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -466.117889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.117889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916745 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -125.158 Base-Backbone interact. energy: -0.373 local terms energy: -127.935684 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -571.594562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863248 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -157.094774 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.902 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -564.086607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580167 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.000 local terms energy: -164.657970 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -51.231 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -556.428440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.428440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458720 (E_RNA) where: Base-Base interactions energy: -406.400 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.018 local terms energy: -150.041046 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -557.368840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.368840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.770756 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.234138 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -50.164 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -551.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.969102 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.002 local terms energy: -153.551332 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.085 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -540.403143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.403143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.872551 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.013 local terms energy: -144.547385 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -547.989553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.989553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164199 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -146.742 Base-Backbone interact. energy: -0.002 local terms energy: -160.570637 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -525.497730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.253643 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.012 local terms energy: -152.126848 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.859 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: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -447.086218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.086218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.383463 (E_RNA) where: Base-Base interactions energy: -321.064 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.807 local terms energy: -131.513398 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -426.826579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.706537 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.530 local terms energy: -119.333565 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -576.032683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.032683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240810 (E_RNA) where: Base-Base interactions energy: -407.714 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.005 local terms energy: -168.521199 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.851 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -564.317802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480315 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.003 local terms energy: -166.554507 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -49.567 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: 311 Temperature: 1.000000 Total energy: -558.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.968456 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.002 local terms energy: -154.339692 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -48.977 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -552.308967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.308967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817223 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -152.936 Base-Backbone interact. energy: -0.004 local terms energy: -145.501909 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -49.310 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -545.554334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.554334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.002777 (E_RNA) where: Base-Base interactions energy: -390.693 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.412 local terms energy: -154.897762 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -47.244 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -545.069778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.069778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.519293 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -150.090 Base-Backbone interact. energy: 0.462 local terms energy: -151.228044 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -549.187708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.187708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.674831 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.004 local terms energy: -151.164634 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.977 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -534.054250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.054250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365250 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.042 local terms energy: -144.059066 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -46.091 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -479.682436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.501987 (E_RNA) where: Base-Base interactions energy: -347.858 where: short stacking energy: -125.864 Base-Backbone interact. energy: 1.723 local terms energy: -135.367284 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -444.151902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.151902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.774427 (E_RNA) where: Base-Base interactions energy: -335.296 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.016 local terms energy: -112.462170 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -580.868843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.868843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025548 (E_RNA) where: Base-Base interactions energy: -414.545 where: short stacking energy: -155.562 Base-Backbone interact. energy: -0.001 local terms energy: -166.479089 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -561.311587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.311587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588255 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.488 local terms energy: -158.391636 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.391 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: 312 Temperature: 1.000000 Total energy: -558.752421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.129260 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.002 local terms energy: -157.412741 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -555.999229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.999229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406262 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.007 local terms energy: -158.028195 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -49.285 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: 312 Temperature: 1.100000 Total energy: -554.452299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.452299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277359 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.093697 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -544.550589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353790 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.415 local terms energy: -147.524257 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -533.037702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321278 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.034 local terms energy: -139.297872 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -532.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555922 (E_RNA) where: Base-Base interactions energy: -390.450 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.876 local terms energy: -142.981943 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -449.654946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.654946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.089234 (E_RNA) where: Base-Base interactions energy: -331.037 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.383 local terms energy: -119.669294 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 1.434 (S_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: 312 Temperature: 1.350000 Total energy: -415.762149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.762149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.541650 (E_RNA) where: Base-Base interactions energy: -321.846 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.086 local terms energy: -100.609760 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -570.394652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989081 (E_RNA) where: Base-Base interactions energy: -412.123 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.578 local terms energy: -158.287574 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.884 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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -557.594376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786421 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.021 local terms energy: -157.885174 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -559.276631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.540501 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.576 local terms energy: -162.439857 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -561.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603112 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -145.467 Base-Backbone interact. energy: -0.002 local terms energy: -162.808621 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -548.434495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.434495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201915 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -150.082 Base-Backbone interact. energy: -0.087 local terms energy: -147.437021 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -44.906 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -549.269448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605671 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.007 local terms energy: -161.637488 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -49.313 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -527.188413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.728016 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -149.953 Base-Backbone interact. energy: -0.002 local terms energy: -141.050829 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -511.052118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721507 (E_RNA) where: Base-Base interactions energy: -375.996 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.159 local terms energy: -135.566484 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -47.213 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -446.789518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.789518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.182052 (E_RNA) where: Base-Base interactions energy: -335.854 where: short stacking energy: -117.090 Base-Backbone interact. energy: 0.367 local terms energy: -114.694764 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 3.393 (S_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: 313 Temperature: 1.350000 Total energy: -420.119794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.119794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.567311 (E_RNA) where: Base-Base interactions energy: -324.871 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.665 local terms energy: -105.031136 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -10.418 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 10.448 (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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -574.076261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233288 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.002 local terms energy: -163.581544 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -568.880707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987022 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.042 local terms energy: -158.376462 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -556.194071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.194071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.059214 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.055 local terms energy: -161.352967 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -561.322031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493253 (E_RNA) where: Base-Base interactions energy: -409.125 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.001 local terms energy: -152.367851 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -543.248163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.248163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.835644 (E_RNA) where: Base-Base interactions energy: -388.721 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.587 local terms energy: -154.526991 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -540.956359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.128504 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.001 local terms energy: -143.558804 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -530.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517486 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.630 local terms energy: -142.543001 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -46.974 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: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -532.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184755 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.012 local terms energy: -149.960133 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -456.603779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.603779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.293549 (E_RNA) where: Base-Base interactions energy: -326.696 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.237 local terms energy: -132.361120 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 2.690 (S_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: 314 Temperature: 1.350000 Total energy: -433.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.524494 (E_RNA) where: Base-Base interactions energy: -317.246 where: short stacking energy: -119.558 Base-Backbone interact. energy: 3.492 local terms energy: -122.770841 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 2.538 (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: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -575.289267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610677 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.005 local terms energy: -165.497261 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -51.420 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -576.969845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151046 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.002 local terms energy: -163.747730 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -564.177264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.177264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.664200 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -148.906 Base-Backbone interact. energy: -0.008 local terms energy: -162.422692 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -556.832871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.084678 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.000 local terms energy: -152.070595 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -543.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168433 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.995 local terms energy: -148.544898 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -46.882 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -540.105739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.768807 (E_RNA) where: Base-Base interactions energy: -395.543 where: short stacking energy: -149.206 Base-Backbone interact. energy: 2.158 local terms energy: -147.383515 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -47.412 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -538.144407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.144407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563321 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.632 local terms energy: -144.542245 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -49.263 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: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -523.990543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026629 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.018 local terms energy: -144.374751 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -431.431543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.431543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468971 (E_RNA) where: Base-Base interactions energy: -317.473 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.256 local terms energy: -120.739354 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -444.152593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.152593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.729535 (E_RNA) where: Base-Base interactions energy: -328.175 where: short stacking energy: -116.357 Base-Backbone interact. energy: 0.689 local terms energy: -121.243789 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -32.172 Dist. restrs. and SS energy: 4.577 (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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -578.756817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.965516 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.042 local terms energy: -166.654704 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -566.433514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.717064 (E_RNA) where: Base-Base interactions energy: -411.070 where: short stacking energy: -158.510 Base-Backbone interact. energy: 1.396 local terms energy: -157.043113 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -558.823235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.143783 (E_RNA) where: Base-Base interactions energy: -398.399 where: short stacking energy: -151.915 Base-Backbone interact. energy: -0.003 local terms energy: -160.741695 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -52.239 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -568.503544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924416 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.294 local terms energy: -167.123728 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -552.905822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061680 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -149.524 Base-Backbone interact. energy: 1.616 local terms energy: -156.591482 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -50.715 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: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.762882 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.122 local terms energy: -154.789559 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.373 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -536.840180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.840180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.165497 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.002 local terms energy: -139.575403 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -47.250 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -518.871508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.871508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251536 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.016 local terms energy: -145.147174 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -444.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.235484 (E_RNA) where: Base-Base interactions energy: -340.979 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.991 local terms energy: -106.265303 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 3.937 (S_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: 316 Temperature: 1.350000 Total energy: -425.575106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.575106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.596178 (E_RNA) where: Base-Base interactions energy: -316.646 where: short stacking energy: -120.148 Base-Backbone interact. energy: -0.560 local terms energy: -115.390778 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -586.170271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.170271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.634598 (E_RNA) where: Base-Base interactions energy: -416.689 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.002 local terms energy: -169.943903 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -556.726383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.726383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.501228 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.003 local terms energy: -151.136182 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -550.672950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.672950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742402 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -150.783 Base-Backbone interact. energy: -0.124 local terms energy: -143.710014 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -543.051818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.051818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.864443 (E_RNA) where: Base-Base interactions energy: -393.186 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.019 local terms energy: -150.659798 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.409 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: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -549.833058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.833058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.512554 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.017 local terms energy: -152.828870 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.818 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -540.082055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131105 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.041 local terms energy: -147.138994 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -528.240344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.199993 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.032 local terms energy: -140.458670 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -525.521598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.521598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.861616 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -135.428 Base-Backbone interact. energy: 0.186 local terms energy: -151.955504 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -455.558869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.558869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.180114 (E_RNA) where: Base-Base interactions energy: -342.699 where: short stacking energy: -122.369 Base-Backbone interact. energy: -0.191 local terms energy: -117.289748 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 4.621 (S_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: 317 Temperature: 1.350000 Total energy: -438.143004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.817698 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.330 local terms energy: -118.940870 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -563.180080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.048959 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.006 local terms energy: -160.509652 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -568.746332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457873 (E_RNA) where: Base-Base interactions energy: -408.533 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.013 local terms energy: -160.911645 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -50.849 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -551.551493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734195 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.004 local terms energy: -149.845189 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -551.986705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.986705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.133040 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.000 local terms energy: -149.505146 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.792 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: 318 Temperature: 1.100000 Total energy: -548.297292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.615966 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.280 local terms energy: -154.211703 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -48.593 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: 318 Temperature: 1.150000 Total energy: -544.232746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.607327 (E_RNA) where: Base-Base interactions energy: -395.135 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.018 local terms energy: -149.697839 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -532.446801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461906 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.016 local terms energy: -147.922278 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -538.190088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.190088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.650985 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.239 local terms energy: -146.433537 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -443.158151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.158151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.469124 (E_RNA) where: Base-Base interactions energy: -323.582 where: short stacking energy: -118.362 Base-Backbone interact. energy: 0.565 local terms energy: -124.452614 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 4.311 (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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -430.036698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.165021 (E_RNA) where: Base-Base interactions energy: -321.457 where: short stacking energy: -108.694 Base-Backbone interact. energy: 2.268 local terms energy: -116.976750 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -571.011456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055426 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -152.628 Base-Backbone interact. energy: -0.001 local terms energy: -163.006972 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -574.331446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.331446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668215 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.006 local terms energy: -167.785933 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.059 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -562.581153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.677468 (E_RNA) where: Base-Base interactions energy: -412.033 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.001 local terms energy: -150.643641 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -556.053427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.442637 (E_RNA) where: Base-Base interactions energy: -408.104 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.001 local terms energy: -148.337682 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -547.560393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.261852 (E_RNA) where: Base-Base interactions energy: -399.447 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.002 local terms energy: -148.812495 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -528.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634533 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.021 local terms energy: -140.056688 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -540.117434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.117434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475361 (E_RNA) where: Base-Base interactions energy: -391.976 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.009 local terms energy: -148.490672 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -453.203363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.203363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.909908 (E_RNA) where: Base-Base interactions energy: -335.959 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.300 local terms energy: -121.650798 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 4.707 (S_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: 319 Temperature: 1.300000 Total energy: -514.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.588903 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.043 local terms energy: -135.320805 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -47.160 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: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -420.830414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.830414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.247415 (E_RNA) where: Base-Base interactions energy: -294.887 where: short stacking energy: -99.702 Base-Backbone interact. energy: 2.172 local terms energy: -132.531485 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -573.650882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948184 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.003 local terms energy: -152.936192 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -568.263364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496278 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -151.063 Base-Backbone interact. energy: -0.002 local terms energy: -165.824726 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -566.164790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495357 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.042 local terms energy: -153.923789 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -51.004 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: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -558.004954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.004954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669616 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.002 local terms energy: -164.786945 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.332 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -537.241962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.241962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734756 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -153.296 Base-Backbone interact. energy: -0.009 local terms energy: -143.157854 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -48.797 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: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -537.943752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.943752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098974 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -156.133 Base-Backbone interact. energy: -0.002 local terms energy: -132.140077 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -522.141979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.141979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.632550 (E_RNA) where: Base-Base interactions energy: -377.777 where: short stacking energy: -133.495 Base-Backbone interact. energy: -1.096 local terms energy: -143.759765 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -457.961697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509839 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -132.002 Base-Backbone interact. energy: 0.363 local terms energy: -112.392265 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 4.548 (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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -517.524459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.963715 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.016 local terms energy: -135.429086 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -46.367 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -400.588328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.588328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.366934 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -95.321 Base-Backbone interact. energy: -0.390 local terms energy: -137.124379 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 5.779 (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: 321 Temperature: 0.900000 Total energy: -573.229763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.229763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475255 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.001 local terms energy: -162.236239 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.487 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: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -563.103468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472118 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.028 local terms energy: -159.772273 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -555.184206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.184206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.432505 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.001 local terms energy: -157.063268 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.433 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: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -566.266798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.506278 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.123 local terms energy: -156.872709 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -541.454020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.999175 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -148.031 Base-Backbone interact. energy: 0.200 local terms energy: -142.625629 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -533.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320304 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.001 local terms energy: -150.995742 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -533.220399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.220399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663271 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.190 local terms energy: -149.391982 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -515.462238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.462238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.584365 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.060 local terms energy: -141.294420 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -470.729044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.563080 (E_RNA) where: Base-Base interactions energy: -341.584 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.616 local terms energy: -133.594855 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 3.834 (S_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: 321 Temperature: 1.350000 Total energy: -387.086578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.086578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.650414 (E_RNA) where: Base-Base interactions energy: -270.391 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.479 local terms energy: -125.780760 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 9.564 (S_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: -579.152394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.558397 (E_RNA) where: Base-Base interactions energy: -413.014 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.011 local terms energy: -166.532885 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.658 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -564.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117865 (E_RNA) where: Base-Base interactions energy: -413.264 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.580277 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -550.134014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.134014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.426334 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.176 local terms energy: -153.354880 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -560.834826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.834826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386731 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.001 local terms energy: -161.307522 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -52.863 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -541.526269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.526269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.843115 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -157.570 Base-Backbone interact. energy: -0.017 local terms energy: -143.140042 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -535.406415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.765361 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.049 local terms energy: -148.336546 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -526.496383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.496383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.028064 (E_RNA) where: Base-Base interactions energy: -389.869 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.036 local terms energy: -137.123266 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.635 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -547.813568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341625 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.001 local terms energy: -152.003918 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -447.299322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.299322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.142425 (E_RNA) where: Base-Base interactions energy: -331.138 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.118 local terms energy: -119.886740 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 3.843 (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: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -381.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692611 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -89.148 Base-Backbone interact. energy: -0.472 local terms energy: -120.316545 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 10.296 (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: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -570.699939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.699939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990778 (E_RNA) where: Base-Base interactions energy: -405.888 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.002 local terms energy: -165.100384 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.086 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -560.203202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.203202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.485238 (E_RNA) where: Base-Base interactions energy: -403.624 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.001 local terms energy: -156.860313 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.368 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: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -556.650671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.650671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.163697 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -156.135 Base-Backbone interact. energy: -0.002 local terms energy: -149.035559 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -563.613252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.269430 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.009 local terms energy: -161.279207 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.114 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -537.276352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.276352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.704949 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -153.299 Base-Backbone interact. energy: -0.281 local terms energy: -136.951501 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -532.975811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.975811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351091 (E_RNA) where: Base-Base interactions energy: -395.387 where: short stacking energy: -150.815 Base-Backbone interact. energy: -0.070 local terms energy: -137.894036 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.767 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -534.492958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.492958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.030948 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.002 local terms energy: -148.824029 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.304 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: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -532.048773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066466 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.289 local terms energy: -142.918784 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -445.415863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.415863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.766703 (E_RNA) where: Base-Base interactions energy: -333.649 where: short stacking energy: -118.444 Base-Backbone interact. energy: 0.588 local terms energy: -113.705262 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -392.467426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.948149 (E_RNA) where: Base-Base interactions energy: -283.833 where: short stacking energy: -103.174 Base-Backbone interact. energy: -1.074 local terms energy: -117.041287 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -577.575536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.575536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855401 (E_RNA) where: Base-Base interactions energy: -409.984 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.004 local terms energy: -167.866797 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.505 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: 324 Temperature: 0.950000 Total energy: -564.233777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.278857 (E_RNA) where: Base-Base interactions energy: -413.591 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -150.687575 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -561.278731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.278731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497290 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.021 local terms energy: -158.063581 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -48.406 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: 324 Temperature: 1.050000 Total energy: -549.054567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.054567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.144727 (E_RNA) where: Base-Base interactions energy: -397.767 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.008 local terms energy: -151.370679 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -532.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781578 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -145.271 Base-Backbone interact. energy: 1.410 local terms energy: -139.286354 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -532.583483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.583483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367194 (E_RNA) where: Base-Base interactions energy: -387.674 where: short stacking energy: -147.407 Base-Backbone interact. energy: -0.003 local terms energy: -145.690943 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -47.010 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -533.854732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.854732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.789186 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.004 local terms energy: -145.116427 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -521.171147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.171147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425626 (E_RNA) where: Base-Base interactions energy: -382.382 where: short stacking energy: -141.593 Base-Backbone interact. energy: -0.010 local terms energy: -139.033651 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -46.154 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -447.026225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.026225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.731808 (E_RNA) where: Base-Base interactions energy: -323.142 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.644 local terms energy: -124.946216 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 1.706 (S_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: 324 Temperature: 1.350000 Total energy: -373.437406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.437406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.430051 (E_RNA) where: Base-Base interactions energy: -278.543 where: short stacking energy: -95.043 Base-Backbone interact. energy: 0.131 local terms energy: -101.018826 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -26.877 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: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -589.149502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.149502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454455 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -168.153239 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.945 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -571.439478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.890493 (E_RNA) where: Base-Base interactions energy: -411.632 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.004 local terms energy: -160.255192 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -562.501530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.501530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601915 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.003 local terms energy: -151.181540 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -535.338543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180017 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.022 local terms energy: -142.664562 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -548.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.848589 (E_RNA) where: Base-Base interactions energy: -393.551 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.005 local terms energy: -155.292995 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -536.383947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.383947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.864380 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.019 local terms energy: -152.874165 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 1.480 (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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -527.691465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333820 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.616 local terms energy: -135.307887 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -46.286 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -512.275467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.275467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.119640 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.047 local terms energy: -120.939402 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.844 (S_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: 325 Temperature: 1.300000 Total energy: -431.954995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.954995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.731414 (E_RNA) where: Base-Base interactions energy: -326.306 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.574 local terms energy: -107.851876 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -369.601938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.639018 (E_RNA) where: Base-Base interactions energy: -273.830 where: short stacking energy: -98.638 Base-Backbone interact. energy: -1.448 local terms energy: -103.451514 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -569.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933975 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.013 local terms energy: -161.151420 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -51.075 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: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -564.876072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734278 (E_RNA) where: Base-Base interactions energy: -405.160 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.008 local terms energy: -164.219382 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -545.228294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.228294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117923 (E_RNA) where: Base-Base interactions energy: -398.565 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.006 local terms energy: -148.364296 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -548.306780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.306780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.178411 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.002 local terms energy: -151.078700 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -50.140 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: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -553.422421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018403 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.001 local terms energy: -158.402814 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -48.779 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: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -550.129938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580176 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.005 local terms energy: -158.298920 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -529.120567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.120567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360716 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -142.853 Base-Backbone interact. energy: 0.087 local terms energy: -140.715999 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -47.752 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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -515.984309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.984309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.208131 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.004 local terms energy: -127.086047 where: bonds (distance) C4'-P energy: -10.726 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -449.834188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.834188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.955281 (E_RNA) where: Base-Base interactions energy: -330.758 where: short stacking energy: -123.365 Base-Backbone interact. energy: -1.074 local terms energy: -122.123380 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -34.228 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -359.086197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.142586 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.255 local terms energy: -110.336269 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -575.915763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099631 (E_RNA) where: Base-Base interactions energy: -416.535 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.002 local terms energy: -159.562929 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -548.419289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.419289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.828615 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.006 local terms energy: -157.029359 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -566.985968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.372410 (E_RNA) where: Base-Base interactions energy: -410.103 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.008 local terms energy: -157.402877 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -553.260003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.260003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703321 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.003 local terms energy: -149.284579 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -542.769084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865450 (E_RNA) where: Base-Base interactions energy: -387.950 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.249 local terms energy: -154.666146 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -50.151 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -535.109039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.109039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667732 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.338 local terms energy: -148.185764 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -533.644882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.644882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.290968 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.026 local terms energy: -148.707565 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -51.814 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -521.959539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.959539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408261 (E_RNA) where: Base-Base interactions energy: -388.293 where: short stacking energy: -142.284 Base-Backbone interact. energy: -0.004 local terms energy: -134.111505 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -44.303 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -417.144974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.144974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.647705 (E_RNA) where: Base-Base interactions energy: -308.508 where: short stacking energy: -111.817 Base-Backbone interact. energy: -0.184 local terms energy: -115.955531 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -359.654206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.654206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500523 (E_RNA) where: Base-Base interactions energy: -259.839 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.603 local terms energy: -117.496024 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -579.757920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.757920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.440017 (E_RNA) where: Base-Base interactions energy: -415.538 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.000 local terms energy: -164.901817 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.637 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -555.392069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.392069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783149 (E_RNA) where: Base-Base interactions energy: -404.336 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.001 local terms energy: -151.897410 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -559.329674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748784 (E_RNA) where: Base-Base interactions energy: -411.534 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.002 local terms energy: -151.012602 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -555.851416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.851416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016204 (E_RNA) where: Base-Base interactions energy: -405.457 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.003 local terms energy: -150.921285 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -548.935410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.935410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.320266 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.041 local terms energy: -148.974912 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -528.275898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539398 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -147.763 Base-Backbone interact. energy: 0.722 local terms energy: -147.998420 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -46.339 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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -535.790477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.351560 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.007 local terms energy: -135.415396 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -46.737 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -523.063007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368951 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -150.686 Base-Backbone interact. energy: 2.321 local terms energy: -143.310054 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -440.731550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.731550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.790545 (E_RNA) where: Base-Base interactions energy: -325.321 where: short stacking energy: -118.141 Base-Backbone interact. energy: 0.017 local terms energy: -121.486255 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -32.587 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -354.769363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.769363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975873 (E_RNA) where: Base-Base interactions energy: -265.747 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.985 local terms energy: -103.243588 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 15.207 (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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -578.484435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655455 (E_RNA) where: Base-Base interactions energy: -410.571 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.000 local terms energy: -168.083598 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -567.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477806 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.002 local terms energy: -159.863656 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -50.202 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -545.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506353 (E_RNA) where: Base-Base interactions energy: -396.669 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.012 local terms energy: -151.531632 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -546.875051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.875051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.436198 (E_RNA) where: Base-Base interactions energy: -390.368 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.023 local terms energy: -157.363866 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -539.667989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.667989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.162006 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.193 local terms energy: -147.424250 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -551.796468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.248999 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.009 local terms energy: -148.295729 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -48.914 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -528.413413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.413413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604540 (E_RNA) where: Base-Base interactions energy: -382.993 where: short stacking energy: -148.057 Base-Backbone interact. energy: -0.158 local terms energy: -146.453548 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 1.191 (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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -524.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.847302 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -146.561 Base-Backbone interact. energy: -0.028 local terms energy: -133.644072 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -454.709580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.709580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.533839 (E_RNA) where: Base-Base interactions energy: -355.253 where: short stacking energy: -132.531 Base-Backbone interact. energy: -1.672 local terms energy: -109.608547 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 11.824 (S_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: 329 Temperature: 1.350000 Total energy: -371.688745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.688745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.395198 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -91.660 Base-Backbone interact. energy: 0.661 local terms energy: -107.716197 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -581.137204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.384557 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.000 local terms energy: -167.532702 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -52.369 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -564.684066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052078 (E_RNA) where: Base-Base interactions energy: -403.201 where: short stacking energy: -155.410 Base-Backbone interact. energy: -0.003 local terms energy: -161.848854 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.075 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: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -554.587079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177078 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.166187 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -543.622328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.622328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.390914 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.005 local terms energy: -151.080108 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -544.481914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.481914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.923595 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.072 local terms energy: -150.238909 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -541.276388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.276388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.154159 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.028 local terms energy: -150.147497 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -540.086733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.260464 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -151.219 Base-Backbone interact. energy: -0.020 local terms energy: -145.689925 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -526.143770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.143770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287177 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.001 local terms energy: -140.134374 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -457.226528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.226528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.373704 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.093 local terms energy: -119.503870 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 6.147 (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: 330 Temperature: 1.350000 Total energy: -360.456021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.456021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.529106 (E_RNA) where: Base-Base interactions energy: -265.280 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.346 local terms energy: -101.902449 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -570.291187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.291187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.527117 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.002 local terms energy: -162.893158 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -553.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.006170 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.005 local terms energy: -152.525054 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -559.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740475 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.001 local terms energy: -152.670893 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -549.421760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.421760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.041061 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.001 local terms energy: -151.156140 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -536.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.625462 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.020 local terms energy: -137.690563 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.964181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.964181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.830327 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -146.073 Base-Backbone interact. energy: -0.001 local terms energy: -154.161976 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -532.406671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.406671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.821590 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.283 local terms energy: -140.585817 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -48.244 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -528.103918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.103918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.795645 (E_RNA) where: Base-Base interactions energy: -385.699 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.001 local terms energy: -143.095150 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -47.223 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -436.579030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.579030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.463323 (E_RNA) where: Base-Base interactions energy: -319.769 where: short stacking energy: -109.910 Base-Backbone interact. energy: -0.558 local terms energy: -117.136098 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -351.845475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.845475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.477073 (E_RNA) where: Base-Base interactions energy: -272.061 where: short stacking energy: -90.369 Base-Backbone interact. energy: 5.390 local terms energy: -94.806798 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 9.632 (S_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: 332 Temperature: 0.900000 Total energy: -565.941871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.941871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356990 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.142 local terms energy: -154.448838 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -564.506953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047954 (E_RNA) where: Base-Base interactions energy: -418.355 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.002 local terms energy: -147.109437 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -564.471432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.766104 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.001 local terms energy: -154.047232 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -561.070000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484684 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.001 local terms energy: -158.202518 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -45.747 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.010842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.010842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512959 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.220799 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -545.916913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.916913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498767 (E_RNA) where: Base-Base interactions energy: -399.816 where: short stacking energy: -147.505 Base-Backbone interact. energy: -0.010 local terms energy: -146.673331 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -536.140904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.140904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.666894 (E_RNA) where: Base-Base interactions energy: -393.662 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.001 local terms energy: -145.089411 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -533.332706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.332706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856549 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.124 local terms energy: -150.117824 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -364.357319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.357319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.711517 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.561 local terms energy: -109.727681 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -21.917 Dist. restrs. and SS energy: 10.354 (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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -412.430065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.430065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.719763 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -104.643 Base-Backbone interact. energy: -1.110 local terms energy: -123.540233 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 10.290 (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: 333 Temperature: 0.900000 Total energy: -567.364553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.364553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533236 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -154.943 Base-Backbone interact. energy: 0.933 local terms energy: -158.517672 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.569 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -569.037511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.556164 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.001 local terms energy: -152.339781 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -559.443300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.443300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561242 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.001 local terms energy: -152.263696 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.076 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -564.185505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745768 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.019 local terms energy: -163.544751 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.080 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -552.620525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830816 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.010 local terms energy: -152.998758 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -541.581395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.581395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.070463 (E_RNA) where: Base-Base interactions energy: -399.156 where: short stacking energy: -154.521 Base-Backbone interact. energy: -0.001 local terms energy: -142.913438 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -46.712 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: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -539.694496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285833 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.299 local terms energy: -151.859971 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -46.726 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -529.423908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.904635 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.003 local terms energy: -143.074729 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -49.366 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -384.572610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772935 (E_RNA) where: Base-Base interactions energy: -276.461 where: short stacking energy: -95.124 Base-Backbone interact. energy: 2.113 local terms energy: -114.424127 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -393.329643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.329643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.757631 (E_RNA) where: Base-Base interactions energy: -282.182 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.416 local terms energy: -119.159522 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -27.488 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -574.112927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336027 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.265 local terms energy: -160.835106 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -49.270 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: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -564.447972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.447972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928358 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.588 local terms energy: -156.217179 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -50.439 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -567.168629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250488 (E_RNA) where: Base-Base interactions energy: -407.909 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.001 local terms energy: -159.340661 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -558.932778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459183 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.000 local terms energy: -154.831365 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.725 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -554.252353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751444 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.001 local terms energy: -146.214741 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -47.729 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -551.304107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.941238 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.001 local terms energy: -155.257680 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -51.407 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: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -540.029133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.454863 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.002 local terms energy: -152.547384 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -527.087515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.087515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250160 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.166 local terms energy: -144.812498 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -49.374 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: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -361.169889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.169889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345223 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -100.939 Base-Backbone interact. energy: 5.095 local terms energy: -117.723010 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 11.175 (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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -358.300309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.300309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343253 (E_RNA) where: Base-Base interactions energy: -269.003 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.539 local terms energy: -97.801280 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -10.778 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 9.043 (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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -574.915608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.915608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043009 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.006 local terms energy: -161.145284 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -52.295 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: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -577.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900057 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.124 local terms energy: -165.100662 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.812 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: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -572.841350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.982225 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.004 local terms energy: -160.952714 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -555.812707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213256 (E_RNA) where: Base-Base interactions energy: -411.087 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.003 local terms energy: -145.123665 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -551.597749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.597749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.305027 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.001 local terms energy: -154.861160 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -540.189466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413084 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -144.513 Base-Backbone interact. energy: -0.007 local terms energy: -155.756408 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -527.494876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.815629 (E_RNA) where: Base-Base interactions energy: -382.770 where: short stacking energy: -146.977 Base-Backbone interact. energy: -0.014 local terms energy: -145.031716 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -47.407 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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -516.255198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.255198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649231 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -145.957 Base-Backbone interact. energy: -0.013 local terms energy: -126.524963 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -329.147678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.147678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.191417 (E_RNA) where: Base-Base interactions energy: -235.299 where: short stacking energy: -69.404 Base-Backbone interact. energy: -1.067 local terms energy: -97.836395 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -376.694363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.694363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496291 (E_RNA) where: Base-Base interactions energy: -271.924 where: short stacking energy: -96.311 Base-Backbone interact. energy: 2.891 local terms energy: -116.462921 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -577.444683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.444683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.952913 (E_RNA) where: Base-Base interactions energy: -413.230 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.005 local terms energy: -164.717692 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -570.612685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.122947 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.016709 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -50.906 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -559.392969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.392969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766535 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.002 local terms energy: -145.883846 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -49.333 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: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -551.849465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.849465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.925446 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.011 local terms energy: -152.085457 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -542.183881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.578033 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.001 local terms energy: -148.117074 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.313 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: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -544.559895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.559895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255256 (E_RNA) where: Base-Base interactions energy: -388.819 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.061 local terms energy: -156.375140 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.695 (S_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: 336 Temperature: 1.200000 Total energy: -526.291440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.075139 (E_RNA) where: Base-Base interactions energy: -382.768 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.020 local terms energy: -144.287070 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -44.306 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: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -507.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.932929 (E_RNA) where: Base-Base interactions energy: -365.833 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.010 local terms energy: -142.089750 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -43.118 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -395.705089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.705089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.858719 (E_RNA) where: Base-Base interactions energy: -302.536 where: short stacking energy: -112.063 Base-Backbone interact. energy: -1.760 local terms energy: -101.561956 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -325.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.577781 (E_RNA) where: Base-Base interactions energy: -241.246 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.570 local terms energy: -98.015302 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -20.872 Dist. restrs. and SS energy: 13.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -574.780698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.893312 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.241 local terms energy: -157.291173 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -558.359549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677230 (E_RNA) where: Base-Base interactions energy: -412.327 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.042 local terms energy: -146.308675 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -551.905731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.905731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286842 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -148.902 Base-Backbone interact. energy: -0.013 local terms energy: -158.596589 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.633 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -562.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.495400 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.212 local terms energy: -154.380169 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.914 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -549.679101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.924492 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.033 local terms energy: -153.619840 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -528.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956994 (E_RNA) where: Base-Base interactions energy: -386.708 where: short stacking energy: -147.254 Base-Backbone interact. energy: -0.874 local terms energy: -141.375493 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.487 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: 337 Temperature: 1.200000 Total energy: -539.023596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.023596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.191011 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.006 local terms energy: -142.338228 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.190 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -529.746924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.746924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045027 (E_RNA) where: Base-Base interactions energy: -379.502 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.334 local terms energy: -151.209047 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 1.298 (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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -386.531750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.531750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793958 (E_RNA) where: Base-Base interactions energy: -286.230 where: short stacking energy: -96.647 Base-Backbone interact. energy: 0.309 local terms energy: -107.873232 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -305.544740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.427916 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.314 local terms energy: -98.815529 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -24.045 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -571.718879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867751 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.243945 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 1.149 (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: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -558.972184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.972184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561271 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.001 local terms energy: -154.820736 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.853 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -568.045436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.045436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291011 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.000 local terms energy: -160.386845 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -47.564 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: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -548.784776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.784776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419190 (E_RNA) where: Base-Base interactions energy: -399.479 where: short stacking energy: -153.831 Base-Backbone interact. energy: 0.901 local terms energy: -150.841101 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -544.433846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.433846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968213 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.003 local terms energy: -145.376129 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -49.146 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -532.693109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.359126 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -149.431 Base-Backbone interact. energy: -0.288 local terms energy: -139.642787 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -527.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.253519 (E_RNA) where: Base-Base interactions energy: -375.530 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.072 local terms energy: -152.651311 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -528.723164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085263 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.001 local terms energy: -139.861508 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -369.184933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.184933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.128059 (E_RNA) where: Base-Base interactions energy: -291.580 where: short stacking energy: -104.680 Base-Backbone interact. energy: 4.774 local terms energy: -91.321704 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 8.943 (S_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: 338 Temperature: 1.350000 Total energy: -323.562771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.562771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.059769 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -76.896 Base-Backbone interact. energy: 0.995 local terms energy: -93.686290 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -574.364943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693481 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.467317 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -573.552561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.552561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853179 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.002 local terms energy: -163.598811 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.561 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -562.846771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210876 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.280 local terms energy: -163.873466 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -47.760 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: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -553.719800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.719800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.828861 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.003 local terms energy: -148.127627 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -50.963 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: 339 Temperature: 1.100000 Total energy: -549.379934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.379934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688991 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.053 local terms energy: -155.863562 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -48.621 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -535.304887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.995129 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.028 local terms energy: -142.468833 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -51.088 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: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -528.832300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113490 (E_RNA) where: Base-Base interactions energy: -386.133 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.010 local terms energy: -142.970491 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -517.296086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.669111 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.002 local terms energy: -142.589856 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -377.514800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623193 (E_RNA) where: Base-Base interactions energy: -266.347 where: short stacking energy: -90.263 Base-Backbone interact. energy: -1.867 local terms energy: -120.408972 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 11.108 (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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -302.378579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.378579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112823 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -75.060 Base-Backbone interact. energy: 0.399 local terms energy: -93.436675 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -578.723999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.723999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909535 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.007 local terms energy: -172.873790 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -561.915452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.242150 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.021 local terms energy: -157.716314 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -550.145100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.145100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968549 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.123 local terms energy: -152.305181 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.527 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: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -562.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.682474 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.002 local terms energy: -155.534696 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -563.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608755 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.241 local terms energy: -161.657080 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.126 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -544.219778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.219778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.817727 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -146.415 Base-Backbone interact. energy: -0.007 local terms energy: -153.886596 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -525.700021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.895688 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.416 local terms energy: -127.229837 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -45.900 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: 340 Temperature: 1.250000 Total energy: -533.851547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.829581 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -142.744 Base-Backbone interact. energy: -0.002 local terms energy: -151.249273 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.027 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -346.468537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.468537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218527 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -73.494 Base-Backbone interact. energy: -0.288 local terms energy: -109.432673 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -349.248385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.266865 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -93.407 Base-Backbone interact. energy: 2.129 local terms energy: -108.061699 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -567.890296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.107813 (E_RNA) where: Base-Base interactions energy: -407.415 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.172 local terms energy: -160.521199 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -565.845025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015800 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.007 local terms energy: -156.678057 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -540.652447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.652447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938244 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.168 local terms energy: -148.255030 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -45.923 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -535.486198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.683957 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.005 local terms energy: -154.174936 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -542.221611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.221611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625051 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.060 local terms energy: -136.444211 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -538.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.605797 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -152.400 Base-Backbone interact. energy: -0.004 local terms energy: -148.845682 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -523.100115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.100115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727423 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -147.291 Base-Backbone interact. energy: 0.101 local terms energy: -138.062499 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -530.770909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.770909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.036571 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.003 local terms energy: -138.979338 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -44.334 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -366.393462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.393462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.386495 (E_RNA) where: Base-Base interactions energy: -280.668 where: short stacking energy: -93.992 Base-Backbone interact. energy: 2.685 local terms energy: -95.403652 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -363.393633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.393633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.891455 (E_RNA) where: Base-Base interactions energy: -258.136 where: short stacking energy: -99.110 Base-Backbone interact. energy: 0.467 local terms energy: -116.223077 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -568.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828725 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.001 local terms energy: -151.175628 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -48.683 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: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -563.271003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.684159 (E_RNA) where: Base-Base interactions energy: -409.846 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.000 local terms energy: -154.444636 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.413 (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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -546.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.230950 (E_RNA) where: Base-Base interactions energy: -400.008 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.003 local terms energy: -146.219620 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -49.169 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -538.791022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.250372 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.002 local terms energy: -142.036838 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -49.822 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: 342 Temperature: 1.100000 Total energy: -547.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611705 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -151.171 Base-Backbone interact. energy: -0.001 local terms energy: -150.994848 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -536.102723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.102723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762184 (E_RNA) where: Base-Base interactions energy: -396.824 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.007 local terms energy: -139.931715 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -535.945893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.945893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545597 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.005 local terms energy: -147.360607 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -526.680251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.680251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.355271 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.002 local terms energy: -142.260726 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -336.168682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.457181 (E_RNA) where: Base-Base interactions energy: -239.424 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.448 local terms energy: -109.585043 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 13.288 (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: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -363.117111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.117111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.721155 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -94.637 Base-Backbone interact. energy: 5.910 local terms energy: -95.143798 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 1.604 (S_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: 343 Temperature: 0.900000 Total energy: -572.314894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780854 (E_RNA) where: Base-Base interactions energy: -403.890 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.351 local terms energy: -169.241165 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.342 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -559.175971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.175971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.587873 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.001 local terms energy: -158.372852 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -561.129089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.360245 (E_RNA) where: Base-Base interactions energy: -400.339 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.000 local terms energy: -161.021121 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -558.847919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321673 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -152.522 Base-Backbone interact. energy: -0.002 local terms energy: -158.362583 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.855 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -547.628880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030513 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.978209 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -47.946 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -537.294035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.294035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148061 (E_RNA) where: Base-Base interactions energy: -383.178 where: short stacking energy: -141.939 Base-Backbone interact. energy: -1.177 local terms energy: -154.244180 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -534.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.559788 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.035 local terms energy: -141.660612 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -44.631 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: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -524.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001217 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -140.020 Base-Backbone interact. energy: -0.002 local terms energy: -155.715405 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -48.154 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: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -351.311371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131585 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -87.588 Base-Backbone interact. energy: -0.635 local terms energy: -103.712463 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -350.784178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.784178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.992358 (E_RNA) where: Base-Base interactions energy: -265.071 where: short stacking energy: -97.895 Base-Backbone interact. energy: 1.765 local terms energy: -99.686105 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -579.700779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.930475 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.002 local terms energy: -164.209368 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -567.884163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.105633 (E_RNA) where: Base-Base interactions energy: -407.289 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.003 local terms energy: -160.813619 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -48.416 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: 344 Temperature: 1.000000 Total energy: -558.816791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378748 (E_RNA) where: Base-Base interactions energy: -391.051 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.001 local terms energy: -168.326439 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -557.735830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269031 (E_RNA) where: Base-Base interactions energy: -400.047 where: short stacking energy: -154.604 Base-Backbone interact. energy: -0.316 local terms energy: -157.905920 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -50.145 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: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -547.317254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628366 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.002 local terms energy: -145.096795 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -535.168569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723589 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -145.638 Base-Backbone interact. energy: 0.200 local terms energy: -147.622412 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.564 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: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -529.545647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588335 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.001 local terms energy: -151.616291 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 1.043 (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: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -529.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426151 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.350 local terms energy: -143.955944 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -365.736306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.736306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507410 (E_RNA) where: Base-Base interactions energy: -278.012 where: short stacking energy: -89.324 Base-Backbone interact. energy: 1.975 local terms energy: -94.470348 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 4.771 (S_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: 344 Temperature: 1.350000 Total energy: -323.448703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.448703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.855004 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -82.837 Base-Backbone interact. energy: 0.842 local terms energy: -89.372478 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -576.056336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211942 (E_RNA) where: Base-Base interactions energy: -408.614 where: short stacking energy: -157.155 Base-Backbone interact. energy: 0.106 local terms energy: -167.703409 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -566.749628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.749628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.153582 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.173 local terms energy: -158.281856 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -561.284726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664315 (E_RNA) where: Base-Base interactions energy: -399.528 where: short stacking energy: -153.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.135554 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.263 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: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -555.149450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.149450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.874069 (E_RNA) where: Base-Base interactions energy: -398.458 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.043 local terms energy: -157.373506 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -544.794756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.794756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901664 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.003 local terms energy: -149.022886 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -538.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092392 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.001 local terms energy: -145.812233 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.027 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: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -527.205013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.205013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.412385 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.066 local terms energy: -141.652259 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -534.921241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.162649 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.323 local terms energy: -150.742588 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -386.709044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.709044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.335530 (E_RNA) where: Base-Base interactions energy: -286.571 where: short stacking energy: -99.867 Base-Backbone interact. energy: 2.079 local terms energy: -107.843706 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 5.626 (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: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -336.804565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.804565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863485 (E_RNA) where: Base-Base interactions energy: -247.487 where: short stacking energy: -83.154 Base-Backbone interact. energy: 2.117 local terms energy: -106.493547 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 15.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -575.721939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052693 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -157.013 Base-Backbone interact. energy: 0.068 local terms energy: -167.423303 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.480 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -564.399451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745287 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.001 local terms energy: -164.466237 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -564.892676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.087667 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.010 local terms energy: -157.147498 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -556.314953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570271 (E_RNA) where: Base-Base interactions energy: -406.312 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.000 local terms energy: -150.257475 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -553.203141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513848 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.007 local terms energy: -156.941458 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -545.206046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.268148 (E_RNA) where: Base-Base interactions energy: -396.174 where: short stacking energy: -150.943 Base-Backbone interact. energy: -0.280 local terms energy: -149.814679 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -542.862725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.795892 (E_RNA) where: Base-Base interactions energy: -389.718 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.159 local terms energy: -153.918788 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -50.814 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: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -525.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195128 (E_RNA) where: Base-Base interactions energy: -372.140 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.004 local terms energy: -154.687434 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.481 (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: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -388.789976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.789976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.230238 (E_RNA) where: Base-Base interactions energy: -285.170 where: short stacking energy: -104.695 Base-Backbone interact. energy: -0.626 local terms energy: -113.433933 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 10.440 (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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -320.333866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.464775 (E_RNA) where: Base-Base interactions energy: -238.786 where: short stacking energy: -81.153 Base-Backbone interact. energy: -0.658 local terms energy: -97.020656 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 16.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -573.412191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.412191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.466550 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.005 local terms energy: -157.472831 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.341 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: 347 Temperature: 0.950000 Total energy: -561.021225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564267 (E_RNA) where: Base-Base interactions energy: -404.121 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.008 local terms energy: -157.435603 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.532 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: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -562.131376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.591987 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -152.889 Base-Backbone interact. energy: -0.250 local terms energy: -156.224214 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -49.453 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: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -562.297504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.608488 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -152.426 Base-Backbone interact. energy: 0.149 local terms energy: -161.425863 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.577 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -548.971542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439981 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.086 local terms energy: -149.667795 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.168 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -539.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.117404 (E_RNA) where: Base-Base interactions energy: -401.118 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.018 local terms energy: -138.981626 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -51.140 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -536.675711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.470320 (E_RNA) where: Base-Base interactions energy: -392.081 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.001 local terms energy: -145.387556 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -537.679202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.679202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998871 (E_RNA) where: Base-Base interactions energy: -393.013 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.004 local terms energy: -144.982172 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -437.284735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.284735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.666559 (E_RNA) where: Base-Base interactions energy: -327.131 where: short stacking energy: -117.361 Base-Backbone interact. energy: 0.924 local terms energy: -113.459095 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 2.382 (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: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -300.828845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.828845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.244025 (E_RNA) where: Base-Base interactions energy: -213.273 where: short stacking energy: -70.978 Base-Backbone interact. energy: -1.442 local terms energy: -101.529465 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -567.665965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.665965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081916 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.009 local terms energy: -157.028289 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -578.261480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.728862 (E_RNA) where: Base-Base interactions energy: -407.743 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.002 local terms energy: -170.983806 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -51.477 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: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -563.506009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803714 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.004 local terms energy: -162.321302 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.012 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: 348 Temperature: 1.050000 Total energy: -562.089118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.089118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665847 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.009 local terms energy: -162.037079 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -555.448389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069679 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.290 local terms energy: -155.752338 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -554.427255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.427255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153808 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.006 local terms energy: -162.296499 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -52.432 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -536.358402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.358402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606555 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.001 local terms energy: -142.536752 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.871 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: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -515.757766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.757766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464786 (E_RNA) where: Base-Base interactions energy: -381.445 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.280 local terms energy: -134.739973 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -468.746595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.746595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.796202 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -122.007 Base-Backbone interact. energy: 0.305 local terms energy: -127.831688 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.120 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -295.161522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.161522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.409474 (E_RNA) where: Base-Base interactions energy: -205.665 where: short stacking energy: -60.642 Base-Backbone interact. energy: 2.059 local terms energy: -105.803132 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -576.546596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.546596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690055 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -156.721 Base-Backbone interact. energy: 0.393 local terms energy: -167.778333 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.119 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: 349 Temperature: 0.950000 Total energy: -565.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061700 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -155.551 Base-Backbone interact. energy: -0.002 local terms energy: -156.188549 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -561.217495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.361675 (E_RNA) where: Base-Base interactions energy: -403.804 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.003 local terms energy: -157.554437 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -565.943316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045828 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.004 local terms energy: -162.459472 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -547.167686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.167686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483193 (E_RNA) where: Base-Base interactions energy: -400.058 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.575 local terms energy: -146.850326 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -553.006231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.006231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338479 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.013 local terms energy: -151.766595 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -46.876 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: 349 Temperature: 1.200000 Total energy: -541.218341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.218341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.404258 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.001 local terms energy: -157.140000 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -44.746 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -516.451686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.451686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.367250 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.005 local terms energy: -141.057694 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -48.121 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: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -441.864064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.864064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.669024 (E_RNA) where: Base-Base interactions energy: -327.424 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.328 local terms energy: -118.916436 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 4.805 (S_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: 349 Temperature: 1.350000 Total energy: -283.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.247250 (E_RNA) where: Base-Base interactions energy: -213.385 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.613 local terms energy: -83.249124 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 13.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -572.337112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.642673 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.002 local terms energy: -155.454992 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.881 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: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -564.421757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757262 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.003 local terms energy: -155.320600 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -555.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.838176 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.015 local terms energy: -161.222673 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -556.620482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128299 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.001 local terms energy: -159.191996 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -46.921 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: 350 Temperature: 1.100000 Total energy: -554.967213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.967213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.601070 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -153.756 Base-Backbone interact. energy: 0.297 local terms energy: -154.355655 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.152 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: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -539.912372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.912372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.022323 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.000 local terms energy: -147.258104 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -538.420141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.867016 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.008 local terms energy: -149.791205 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -529.462293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.462293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.915420 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -140.571 Base-Backbone interact. energy: -0.001 local terms energy: -147.476713 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -47.882 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -463.064961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.064961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.919203 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -121.932 Base-Backbone interact. energy: 0.181 local terms energy: -124.283627 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.854 (S_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: 350 Temperature: 1.350000 Total energy: -270.877912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.741026 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -63.049 Base-Backbone interact. energy: 6.130 local terms energy: -100.177771 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 12.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -574.516682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042172 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.122 local terms energy: -163.499124 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -51.370 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: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -562.628993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.628993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957442 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -156.447 Base-Backbone interact. energy: 0.034 local terms energy: -160.367395 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -557.332503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.332503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.584134 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.289 local terms energy: -162.357154 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -48.647 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -553.057746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.057746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.564192 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.002 local terms energy: -150.532246 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -46.470 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: 351 Temperature: 1.100000 Total energy: -552.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383204 (E_RNA) where: Base-Base interactions energy: -401.776 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.240 local terms energy: -150.367244 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -47.964 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: 351 Temperature: 1.150000 Total energy: -544.394078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.394078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903563 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.004 local terms energy: -147.192973 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.463 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -532.391021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.391021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662309 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.001 local terms energy: -141.672445 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -518.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.315783 (E_RNA) where: Base-Base interactions energy: -381.628 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.908 local terms energy: -135.780455 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -49.123 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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -469.050047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.050047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.244174 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -122.044 Base-Backbone interact. energy: -1.826 local terms energy: -119.794331 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -36.678 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -315.089961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.089961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.677555 (E_RNA) where: Base-Base interactions energy: -221.858 where: short stacking energy: -85.075 Base-Backbone interact. energy: 5.924 local terms energy: -113.743611 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 14.588 (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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -564.054933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633377 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.004 local terms energy: -169.468189 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -571.681705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.132048 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.004 local terms energy: -160.771974 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.981 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -567.706594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.706594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.029679 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.233863 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -554.387539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.890626 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.217 local terms energy: -152.716938 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -550.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211299 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.001 local terms energy: -152.031731 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -533.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176846 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -154.790 Base-Backbone interact. energy: -0.001 local terms energy: -140.388853 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -514.163728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.163728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.692401 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.242 local terms energy: -143.123589 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -525.643343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.643343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.031581 (E_RNA) where: Base-Base interactions energy: -389.629 where: short stacking energy: -145.613 Base-Backbone interact. energy: -0.325 local terms energy: -136.077549 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -452.154357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.154357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.469826 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.348 local terms energy: -119.278216 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -312.212692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.212692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.960566 (E_RNA) where: Base-Base interactions energy: -235.881 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.201 local terms energy: -90.878585 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 14.748 (S_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: 353 Temperature: 0.900000 Total energy: -568.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574439 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.017 local terms energy: -157.153927 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -570.449602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.449602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850157 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.242 local terms energy: -162.180221 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.074 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: 353 Temperature: 1.000000 Total energy: -569.977454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.519682 (E_RNA) where: Base-Base interactions energy: -409.753 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.402 local terms energy: -160.365053 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -53.017 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: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -561.064999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.064999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.305222 (E_RNA) where: Base-Base interactions energy: -406.282 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.001 local terms energy: -155.078581 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -553.108738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626390 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.316 local terms energy: -156.395906 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -48.564 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: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -546.792800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.337771 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.014 local terms energy: -152.868646 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -532.235977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.708366 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.015 local terms energy: -143.789872 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.988 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -523.856043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.856043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.048253 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.579 local terms energy: -142.387178 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -448.265754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.265754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.220878 (E_RNA) where: Base-Base interactions energy: -332.452 where: short stacking energy: -119.456 Base-Backbone interact. energy: 9.643 local terms energy: -130.411405 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 4.955 (S_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: 353 Temperature: 1.350000 Total energy: -323.412767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.412767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.032511 (E_RNA) where: Base-Base interactions energy: -232.208 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.487 local terms energy: -106.337363 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 15.620 (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: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -585.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241239 (E_RNA) where: Base-Base interactions energy: -414.466 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.003 local terms energy: -170.772924 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -50.906 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -564.578409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.578409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832055 (E_RNA) where: Base-Base interactions energy: -398.814 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.028 local terms energy: -165.990210 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.615 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: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -566.487410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.087025 (E_RNA) where: Base-Base interactions energy: -408.513 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.124 local terms energy: -158.710478 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -559.283753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.390130 (E_RNA) where: Base-Base interactions energy: -403.392 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.003 local terms energy: -155.994818 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -552.599723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.834564 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.003 local terms energy: -142.794443 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -49.046 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: 354 Temperature: 1.150000 Total energy: -544.496515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.794898 (E_RNA) where: Base-Base interactions energy: -396.532 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.161 local terms energy: -148.165542 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -530.151130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.151130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.616326 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.002 local terms energy: -135.782507 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -48.522 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: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -534.865479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.154037 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.058 local terms energy: -136.364170 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -49.650 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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -453.846981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.016909 (E_RNA) where: Base-Base interactions energy: -357.009 where: short stacking energy: -124.150 Base-Backbone interact. energy: 1.925 local terms energy: -101.932722 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -8.735 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -321.458493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.458493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.321769 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -84.773 Base-Backbone interact. energy: 0.836 local terms energy: -97.574380 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 14.863 (S_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: 355 Temperature: 0.900000 Total energy: -570.770650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.770650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.152510 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.044 local terms energy: -166.536463 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -572.155413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921331 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.012 local terms energy: -168.281628 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -51.996 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -572.047813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.383473 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.011 local terms energy: -160.517987 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -553.926358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.926358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155185 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.001 local terms energy: -152.038772 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -47.548 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: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -546.835195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.244355 (E_RNA) where: Base-Base interactions energy: -401.631 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.005 local terms energy: -145.608212 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.156 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: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -550.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719010 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.005 local terms energy: -159.521256 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -514.512785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.512785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.130558 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -143.095 Base-Backbone interact. energy: -0.004 local terms energy: -135.989290 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -46.381 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -516.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470568 (E_RNA) where: Base-Base interactions energy: -372.829 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.049 local terms energy: -143.592371 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -49.417 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -463.086887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.086887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727984 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -118.554 Base-Backbone interact. energy: 0.167 local terms energy: -120.552363 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -326.597828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.729481 (E_RNA) where: Base-Base interactions energy: -240.990 where: short stacking energy: -76.759 Base-Backbone interact. energy: 1.563 local terms energy: -100.302342 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -22.158 Dist. restrs. and SS energy: 13.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -571.360783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.787736 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -157.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.873686 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -564.832567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.173024 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.008 local terms energy: -151.160709 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -557.360653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.360653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.927440 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.172456 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -561.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505295 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.042 local terms energy: -153.692498 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -558.277813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837181 (E_RNA) where: Base-Base interactions energy: -394.326 where: short stacking energy: -155.445 Base-Backbone interact. energy: -0.014 local terms energy: -164.497450 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -541.806132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.806132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799028 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.002 local terms energy: -148.947571 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.993 (S_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: 356 Temperature: 1.200000 Total energy: -529.441879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.441879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.952704 (E_RNA) where: Base-Base interactions energy: -384.722 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.012 local terms energy: -145.218615 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.230 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -514.856807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.856807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.052634 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -138.873 Base-Backbone interact. energy: 2.130 local terms energy: -148.856109 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -469.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.302894 (E_RNA) where: Base-Base interactions energy: -331.377 where: short stacking energy: -115.650 Base-Backbone interact. energy: 5.072 local terms energy: -145.997419 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -307.232192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.232192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.355394 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -75.831 Base-Backbone interact. energy: -1.269 local terms energy: -100.626988 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 16.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -576.722131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.722131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219971 (E_RNA) where: Base-Base interactions energy: -410.444 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.002 local terms energy: -166.915754 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -571.527585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175559 (E_RNA) where: Base-Base interactions energy: -407.960 where: short stacking energy: -156.613 Base-Backbone interact. energy: 0.780 local terms energy: -165.243815 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.931998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435035 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.075 local terms energy: -153.525306 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -553.674056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160690 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.063 local terms energy: -160.422812 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -50.570 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: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -554.650941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.650941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002323 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.280 local terms energy: -153.843124 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -48.118 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -535.996369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681019 (E_RNA) where: Base-Base interactions energy: -391.777 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.284 local terms energy: -145.686542 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -526.587241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.587241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.133441 (E_RNA) where: Base-Base interactions energy: -385.706 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.002 local terms energy: -141.425185 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.944 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -498.358338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.571309 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.031 local terms energy: -122.671493 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -438.615751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.615751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.708436 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.986 local terms energy: -115.310759 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -313.490561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.490561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.102507 (E_RNA) where: Base-Base interactions energy: -221.198 where: short stacking energy: -62.889 Base-Backbone interact. energy: -1.068 local terms energy: -98.836034 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 7.612 (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: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -571.149653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.149653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325872 (E_RNA) where: Base-Base interactions energy: -408.340 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.002 local terms energy: -163.312657 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -563.019925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682447 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -151.627 Base-Backbone interact. energy: -0.010 local terms energy: -161.015338 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.798 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -555.828911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329912 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.002 local terms energy: -154.699483 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.501 (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: 358 Temperature: 1.050000 Total energy: -554.147329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.147329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147329 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -153.105 Base-Backbone interact. energy: -0.001 local terms energy: -154.143300 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -539.332169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.332169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760667 (E_RNA) where: Base-Base interactions energy: -396.551 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.129 local terms energy: -143.081158 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.325 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -551.232280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.232280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516880 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.001 local terms energy: -145.702371 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -520.205520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.623647 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -143.074 Base-Backbone interact. energy: 0.586 local terms energy: -134.043295 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -48.854 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -533.725195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.725195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752278 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.002 local terms energy: -143.570772 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -462.784626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.784626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.540768 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.403 local terms energy: -126.165794 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.105 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -314.231059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.231059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.053165 (E_RNA) where: Base-Base interactions energy: -221.595 where: short stacking energy: -76.415 Base-Backbone interact. energy: 0.622 local terms energy: -104.080037 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -575.108206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.417733 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.002 local terms energy: -169.548117 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.799 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: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -558.758325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.758325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.307544 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.006 local terms energy: -159.694037 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -561.765254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.765254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.036787 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.003 local terms energy: -157.872999 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -557.277666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.155057 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.005 local terms energy: -154.647998 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -546.972359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.972359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.312127 (E_RNA) where: Base-Base interactions energy: -394.670 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.222 local terms energy: -152.420055 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -48.333 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -552.852181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.852181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.159542 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.087535 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.879 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -526.241360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.241360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775973 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -145.764 Base-Backbone interact. energy: -0.003 local terms energy: -138.016657 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -47.203 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -541.556252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.556252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.897294 (E_RNA) where: Base-Base interactions energy: -388.290 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.014 local terms energy: -153.592990 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -459.746657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.746657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560295 (E_RNA) where: Base-Base interactions energy: -336.201 where: short stacking energy: -123.960 Base-Backbone interact. energy: 0.206 local terms energy: -130.564941 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 6.814 (S_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: -326.324885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.345973 (E_RNA) where: Base-Base interactions energy: -236.903 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.803 local terms energy: -101.640250 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 13.021 (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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -566.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791681 (E_RNA) where: Base-Base interactions energy: -407.328 where: short stacking energy: -155.835 Base-Backbone interact. energy: -0.010 local terms energy: -161.627943 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -566.467234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.787101 (E_RNA) where: Base-Base interactions energy: -405.891 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.003 local terms energy: -160.892917 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -554.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054200 (E_RNA) where: Base-Base interactions energy: -411.634 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.003 local terms energy: -144.436219 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -559.555663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565774 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.002 local terms energy: -155.431752 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -546.966487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.966487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329095 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.002 local terms energy: -157.106838 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -539.399872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.399872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893143 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.412 local terms energy: -143.605230 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -534.007031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.007031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.739560 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.007 local terms energy: -137.406805 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -48.462 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -526.175070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.175070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.901321 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -144.073 Base-Backbone interact. energy: -0.430 local terms energy: -154.442473 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.074 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: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -445.835506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.835506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.437376 (E_RNA) where: Base-Base interactions energy: -334.825 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.536 local terms energy: -114.076469 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 3.602 (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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -311.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897172 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -74.523 Base-Backbone interact. energy: 3.073 local terms energy: -90.602233 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -15.223 Dist. restrs. and SS energy: 7.232 (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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -570.025750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.092738 (E_RNA) where: Base-Base interactions energy: -416.187 where: short stacking energy: -160.170 Base-Backbone interact. energy: 0.256 local terms energy: -154.161568 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.049 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: 361 Temperature: 0.950000 Total energy: -568.795569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.991998 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.004 local terms energy: -166.002535 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.127 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -555.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.719502 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.079 local terms energy: -159.430152 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -572.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.848200 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.002 local terms energy: -168.126199 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -553.908080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.099887 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.028 local terms energy: -149.780938 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -546.869213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.435940 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.002 local terms energy: -145.094538 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -535.619095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.619095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397265 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.013 local terms energy: -148.541129 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -49.896 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -523.957409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.878925 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.001 local terms energy: -142.930071 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -471.127856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.127856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.694461 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.285 local terms energy: -127.142694 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -293.062881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.062881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.243971 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -71.709 Base-Backbone interact. energy: 3.221 local terms energy: -93.964467 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 17.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -563.901554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.921019 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.001 local terms energy: -153.638760 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -569.568762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862863 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.003 local terms energy: -163.086211 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -560.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.785268 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -151.340 Base-Backbone interact. energy: -0.002 local terms energy: -165.383455 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.010 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -554.386559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.828919 (E_RNA) where: Base-Base interactions energy: -399.842 where: short stacking energy: -153.461 Base-Backbone interact. energy: 0.401 local terms energy: -155.388050 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -554.072425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347394 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -157.037 Base-Backbone interact. energy: -0.007 local terms energy: -148.707441 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -548.670430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.670430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947304 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.034 local terms energy: -151.467651 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -517.750162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.750162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558067 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.001 local terms energy: -144.888028 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -525.810690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792226 (E_RNA) where: Base-Base interactions energy: -386.336 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.006 local terms energy: -140.450974 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -447.960183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565355 (E_RNA) where: Base-Base interactions energy: -321.193 where: short stacking energy: -102.589 Base-Backbone interact. energy: -1.377 local terms energy: -127.995359 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -301.597955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.597955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800677 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -89.497 Base-Backbone interact. energy: 4.483 local terms energy: -91.120523 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -570.786593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953498 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.005 local terms energy: -158.472912 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -565.873317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026341 (E_RNA) where: Base-Base interactions energy: -406.186 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.173 local terms energy: -159.884968 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -557.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.234481 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.001 local terms energy: -167.362838 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.093 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: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -547.152559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.374498 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.001 local terms energy: -150.572970 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.500 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: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -545.935025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.284693 (E_RNA) where: Base-Base interactions energy: -394.527 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.002 local terms energy: -151.756293 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -52.060 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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -530.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.349883 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.020 local terms energy: -139.573431 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.092 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: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -522.971117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.971117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290851 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.003 local terms energy: -135.774304 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -45.946 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: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -525.274994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.274994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.782097 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.017 local terms energy: -142.271499 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 1.507 (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: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -471.306174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.306174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.999456 (E_RNA) where: Base-Base interactions energy: -340.511 where: short stacking energy: -122.869 Base-Backbone interact. energy: 2.168 local terms energy: -135.656336 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -39.936 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: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -321.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.664036 (E_RNA) where: Base-Base interactions energy: -237.036 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.820 local terms energy: -93.808522 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -576.165970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296082 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.006 local terms energy: -167.333578 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -568.685769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.685769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897526 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -160.288 Base-Backbone interact. energy: 0.259 local terms energy: -162.933192 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -562.178455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.178455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277230 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.021895 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.922 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: 364 Temperature: 1.050000 Total energy: -550.439886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.467913 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -152.586 Base-Backbone interact. energy: -0.004 local terms energy: -153.585003 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -542.612707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028996 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -150.483 Base-Backbone interact. energy: -0.048 local terms energy: -143.640708 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -536.681578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.232902 (E_RNA) where: Base-Base interactions energy: -380.997 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.001 local terms energy: -156.234906 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -542.159856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.159856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307792 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.027 local terms energy: -150.933917 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -521.120295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.564829 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.002 local terms energy: -137.084828 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -49.016 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: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -474.943979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.532637 (E_RNA) where: Base-Base interactions energy: -351.542 where: short stacking energy: -125.608 Base-Backbone interact. energy: 5.421 local terms energy: -129.411337 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -39.328 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: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -376.490284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.490284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.167958 (E_RNA) where: Base-Base interactions energy: -285.231 where: short stacking energy: -98.425 Base-Backbone interact. energy: 2.190 local terms energy: -103.126371 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 9.678 (S_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: 365 Temperature: 0.900000 Total energy: -579.787115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.787115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.859978 (E_RNA) where: Base-Base interactions energy: -410.569 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.125 local terms energy: -169.166419 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -567.171351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.350280 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.004 local terms energy: -159.412230 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -46.703 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -563.796409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.869544 (E_RNA) where: Base-Base interactions energy: -405.539 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.008 local terms energy: -158.492472 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -560.471366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.604379 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.486 local terms energy: -157.062408 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -548.012432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.012432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.657149 (E_RNA) where: Base-Base interactions energy: -401.862 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.002 local terms energy: -146.792774 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -555.695053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.695053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100051 (E_RNA) where: Base-Base interactions energy: -392.244 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.002 local terms energy: -163.853715 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.737 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: 365 Temperature: 1.200000 Total energy: -541.884171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.884171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889009 (E_RNA) where: Base-Base interactions energy: -391.408 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.213 local terms energy: -151.268691 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -48.283 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -524.882451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.354529 (E_RNA) where: Base-Base interactions energy: -389.265 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.048 local terms energy: -136.041462 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -50.232 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: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -471.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.069805 (E_RNA) where: Base-Base interactions energy: -354.545 where: short stacking energy: -120.776 Base-Backbone interact. energy: -1.190 local terms energy: -116.334423 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -373.709734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.709734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686704 (E_RNA) where: Base-Base interactions energy: -270.715 where: short stacking energy: -96.529 Base-Backbone interact. energy: 0.061 local terms energy: -107.033400 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 3.977 (S_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: -576.143890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.143890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.620304 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.001 local terms energy: -167.754911 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -561.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.472080 (E_RNA) where: Base-Base interactions energy: -397.336 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.001 local terms energy: -164.135451 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.431 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: 366 Temperature: 1.000000 Total energy: -559.385033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.931715 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.001 local terms energy: -162.103088 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -548.064249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.306279 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.002 local terms energy: -147.398854 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.910 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -550.701987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.701987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.005462 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -147.559 Base-Backbone interact. energy: 0.535 local terms energy: -154.928058 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.321 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -541.832216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.832216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.027490 (E_RNA) where: Base-Base interactions energy: -391.636 where: short stacking energy: -152.748 Base-Backbone interact. energy: 1.337 local terms energy: -151.728418 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -50.325 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: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -543.323376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.140195 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.011 local terms energy: -152.263510 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -516.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.603662 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -144.948 Base-Backbone interact. energy: -0.126 local terms energy: -130.676319 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -475.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.653133 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -126.359 Base-Backbone interact. energy: 1.128 local terms energy: -118.249960 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -393.760518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.760518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.517448 (E_RNA) where: Base-Base interactions energy: -279.275 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.107 local terms energy: -121.135826 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -572.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839464 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.166 local terms energy: -164.213567 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -50.146 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: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -571.350421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.350421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432312 (E_RNA) where: Base-Base interactions energy: -411.435 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.002 local terms energy: -159.996001 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -561.184358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.373640 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.009 local terms energy: -151.117270 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -46.121 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -567.668866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.668866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.005217 (E_RNA) where: Base-Base interactions energy: -419.176 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.004 local terms energy: -148.824704 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -549.625808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.625808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.301084 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -149.768 Base-Backbone interact. energy: -0.026 local terms energy: -150.897384 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -544.767506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.307136 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.608 local terms energy: -148.303698 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.330 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -538.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009019 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -148.927 Base-Backbone interact. energy: -0.010 local terms energy: -159.153230 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -518.253782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.049056 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.106 local terms energy: -142.280225 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.795 (S_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: 367 Temperature: 1.300000 Total energy: -445.136817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.136817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.646328 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -122.619 Base-Backbone interact. energy: -1.164 local terms energy: -116.818447 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -352.389560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.389560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.150079 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -91.252 Base-Backbone interact. energy: 4.901 local terms energy: -105.636697 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -23.514 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: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -571.087027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200039 (E_RNA) where: Base-Base interactions energy: -409.131 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.004 local terms energy: -162.064545 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.381 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: 368 Temperature: 0.950000 Total energy: -570.088680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.088680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.001188 (E_RNA) where: Base-Base interactions energy: -413.170 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.214 local terms energy: -157.617322 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.269 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: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -563.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.023033 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.004 local terms energy: -154.600503 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -553.861263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.005437 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.041 local terms energy: -156.194261 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -555.591645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813601 (E_RNA) where: Base-Base interactions energy: -401.120 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.001 local terms energy: -154.692776 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -522.117098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.117098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.301276 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.041 local terms energy: -144.234063 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -539.752879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.752879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.090737 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.006 local terms energy: -145.227770 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -523.946759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.946759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240461 (E_RNA) where: Base-Base interactions energy: -382.262 where: short stacking energy: -146.453 Base-Backbone interact. energy: 2.445 local terms energy: -144.423207 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -436.062160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.062160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.749875 (E_RNA) where: Base-Base interactions energy: -323.950 where: short stacking energy: -121.555 Base-Backbone interact. energy: 4.023 local terms energy: -125.822555 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 9.688 (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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -357.422251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235005 (E_RNA) where: Base-Base interactions energy: -253.867 where: short stacking energy: -79.277 Base-Backbone interact. energy: 0.717 local terms energy: -110.084927 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 5.813 (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: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -578.877200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.877200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168612 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.239 local terms energy: -165.043654 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -49.220 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -569.464844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.464844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169140 (E_RNA) where: Base-Base interactions energy: -409.523 where: short stacking energy: -155.441 Base-Backbone interact. energy: -0.285 local terms energy: -160.361030 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -51.852 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: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -564.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898396 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.007 local terms energy: -158.880748 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.901 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: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -550.814737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.814737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052078 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -155.155 Base-Backbone interact. energy: -0.001 local terms energy: -147.961123 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -555.419294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.571098 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -152.350 Base-Backbone interact. energy: -0.004 local terms energy: -157.771302 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -537.130173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457781 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.145 local terms energy: -146.810960 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -533.415166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.415166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.121228 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.164 local terms energy: -146.678499 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -50.335 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -518.656904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238063 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -149.234 Base-Backbone interact. energy: -0.069 local terms energy: -139.214146 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -49.321 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: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -444.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.843875 (E_RNA) where: Base-Base interactions energy: -327.099 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.267 local terms energy: -121.477039 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 4.591 (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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -350.062409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.062409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.902443 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -97.943 Base-Backbone interact. energy: 4.069 local terms energy: -100.597188 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 7.840 (S_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: 370 Temperature: 0.900000 Total energy: -573.191871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387384 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.092 local terms energy: -164.269911 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -569.855125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.855125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.342510 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.000 local terms energy: -163.096045 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -562.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.351072 (E_RNA) where: Base-Base interactions energy: -401.068 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.000 local terms energy: -161.282817 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.047 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -546.976795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387411 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -151.936 Base-Backbone interact. energy: -0.003 local terms energy: -147.782032 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -545.457040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.333609 (E_RNA) where: Base-Base interactions energy: -403.398 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.093 local terms energy: -142.842258 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -531.162214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.162214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.441693 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.002 local terms energy: -142.138838 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -548.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.551444 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.014 local terms energy: -154.293852 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -530.514660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765254 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -152.323 Base-Backbone interact. energy: -0.004 local terms energy: -130.260289 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -49.192 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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -452.398514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.108571 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -125.641 Base-Backbone interact. energy: 2.335 local terms energy: -119.930113 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -324.993519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.993519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.530685 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -79.818 Base-Backbone interact. energy: 0.343 local terms energy: -105.470977 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 12.537 (S_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: 371 Temperature: 0.900000 Total energy: -568.729273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924775 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.001 local terms energy: -155.850231 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.286 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -563.391758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.810980 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -154.168 Base-Backbone interact. energy: -0.257 local terms energy: -156.744715 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -554.093646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.093646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529663 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.001 local terms energy: -149.958694 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -47.243 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -559.085551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.085551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606815 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -154.546 Base-Backbone interact. energy: 2.340 local terms energy: -156.030209 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -50.635 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.011129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547087 (E_RNA) where: Base-Base interactions energy: -389.669 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.156 local terms energy: -155.164850 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -544.527484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.527484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949084 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.005 local terms energy: -143.816172 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -534.998559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.279525 (E_RNA) where: Base-Base interactions energy: -390.750 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.053 local terms energy: -144.477027 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -525.448043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.448043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907388 (E_RNA) where: Base-Base interactions energy: -391.628 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.421 local terms energy: -133.858829 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -49.057 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: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -463.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.572862 (E_RNA) where: Base-Base interactions energy: -340.930 where: short stacking energy: -121.519 Base-Backbone interact. energy: 1.156 local terms energy: -123.798494 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -38.401 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -336.801881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.801881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.462943 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -84.708 Base-Backbone interact. energy: 0.435 local terms energy: -107.275612 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 11.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -563.045760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.462258 (E_RNA) where: Base-Base interactions energy: -402.549 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.013 local terms energy: -160.899764 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -571.431521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.431521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.560926 (E_RNA) where: Base-Base interactions energy: -411.315 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.002 local terms energy: -160.244775 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -565.460971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.868506 (E_RNA) where: Base-Base interactions energy: -401.396 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.011 local terms energy: -164.461484 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.279 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -561.198667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.198667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.715119 (E_RNA) where: Base-Base interactions energy: -399.518 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.004 local terms energy: -162.193101 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.076 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -538.939889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351056 (E_RNA) where: Base-Base interactions energy: -398.533 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.002 local terms energy: -140.815691 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -48.632 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -537.325546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.325546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744029 (E_RNA) where: Base-Base interactions energy: -401.034 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.164 local terms energy: -136.545369 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -47.724 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: 372 Temperature: 1.200000 Total energy: -540.489597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.489597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.981745 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.092 local terms energy: -152.275849 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -522.537022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.886331 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.039 local terms energy: -138.053350 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -374.933711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.933711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.183711 (E_RNA) where: Base-Base interactions energy: -265.425 where: short stacking energy: -85.780 Base-Backbone interact. energy: -0.045 local terms energy: -118.714078 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 9.250 (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: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -444.899107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.899107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591854 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.389 local terms energy: -114.184290 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -34.650 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: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -557.908277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405131 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.017 local terms energy: -156.400907 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -571.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980001 (E_RNA) where: Base-Base interactions energy: -407.087 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.002 local terms energy: -164.890854 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -49.739 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -559.329072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.329072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560940 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -156.540 Base-Backbone interact. energy: 0.347 local terms energy: -158.081864 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.360 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: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -559.502475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.981124 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.003 local terms energy: -149.982158 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -46.764 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -533.996039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494304 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.011 local terms energy: -148.176041 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -540.629980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.629980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442205 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.044 local terms energy: -146.334472 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -49.366 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -536.635615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.635615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.235048 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.008 local terms energy: -140.259282 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -522.911574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.911574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.175825 (E_RNA) where: Base-Base interactions energy: -384.677 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.051 local terms energy: -138.447532 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -50.836 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: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -360.596173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626050 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -91.777 Base-Backbone interact. energy: -1.056 local terms energy: -118.201487 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 12.030 (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: 373 Temperature: 1.350000 Total energy: -433.887015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.887015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.768316 (E_RNA) where: Base-Base interactions energy: -322.498 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.276 local terms energy: -114.994629 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -579.664876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.664876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893215 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.001 local terms energy: -161.879982 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -551.588836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905643 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.879 local terms energy: -147.812020 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -48.925 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -558.336062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408088 (E_RNA) where: Base-Base interactions energy: -411.816 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.000 local terms energy: -146.591437 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -553.639226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.557261 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.035 local terms energy: -153.603973 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -535.926159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.926159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413449 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -142.589 Base-Backbone interact. energy: -0.308 local terms energy: -154.085386 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.154 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -544.094470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516610 (E_RNA) where: Base-Base interactions energy: -396.904 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.002 local terms energy: -147.610316 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -526.118328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.118328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.397663 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.240 local terms energy: -137.807889 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -530.765867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576473 (E_RNA) where: Base-Base interactions energy: -388.680 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.015 local terms energy: -142.881073 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -445.846996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.846996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.710194 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.008 local terms energy: -115.941082 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 3.863 (S_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: 374 Temperature: 1.350000 Total energy: -344.188687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.188687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425243 (E_RNA) where: Base-Base interactions energy: -257.289 where: short stacking energy: -93.903 Base-Backbone interact. energy: 3.797 local terms energy: -98.933722 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 8.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -572.493050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.493050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.729775 (E_RNA) where: Base-Base interactions energy: -414.660 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.001 local terms energy: -158.068341 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.328 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -566.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418353 (E_RNA) where: Base-Base interactions energy: -401.574 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.124 local terms energy: -164.720744 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -553.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.094181 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -147.268 Base-Backbone interact. energy: -0.038 local terms energy: -155.137859 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -48.510 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -536.944897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.944897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278877 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.004 local terms energy: -145.591507 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -547.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.659374 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.001 local terms energy: -151.894981 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.442 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -535.962510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.962510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.245875 (E_RNA) where: Base-Base interactions energy: -388.473 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.003 local terms energy: -147.770723 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -537.230754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.230754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836334 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -149.514 Base-Backbone interact. energy: -0.010 local terms energy: -150.055130 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -522.561934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.561934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.213770 (E_RNA) where: Base-Base interactions energy: -396.679 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.001 local terms energy: -126.533790 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -443.293597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.293597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271898 (E_RNA) where: Base-Base interactions energy: -327.638 where: short stacking energy: -117.495 Base-Backbone interact. energy: -1.042 local terms energy: -116.591624 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 1.978 (S_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: 375 Temperature: 1.350000 Total energy: -360.408635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.408635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.986588 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -88.632 Base-Backbone interact. energy: 0.785 local terms energy: -100.893953 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -575.678013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107508 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.001 local terms energy: -167.957181 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -49.432 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -559.563286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.939117 (E_RNA) where: Base-Base interactions energy: -405.955 where: short stacking energy: -154.806 Base-Backbone interact. energy: -0.001 local terms energy: -153.983346 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -47.205 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -546.872170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557091 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.299 local terms energy: -156.215313 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.838 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -539.771941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418979 (E_RNA) where: Base-Base interactions energy: -386.263 where: short stacking energy: -150.079 Base-Backbone interact. energy: -0.001 local terms energy: -154.154244 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -545.048254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.048254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.408528 (E_RNA) where: Base-Base interactions energy: -397.430 where: short stacking energy: -154.683 Base-Backbone interact. energy: -0.016 local terms energy: -147.962729 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -545.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755097 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.027 local terms energy: -154.392567 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -45.597 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: 376 Temperature: 1.200000 Total energy: -526.723366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.723366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409051 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -150.581 Base-Backbone interact. energy: -0.005 local terms energy: -139.469509 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -538.789669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.789669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020280 (E_RNA) where: Base-Base interactions energy: -384.911 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.001 local terms energy: -154.108391 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -348.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.030601 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -86.907 Base-Backbone interact. energy: 3.276 local terms energy: -91.695471 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -433.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.517777 (E_RNA) where: Base-Base interactions energy: -313.600 where: short stacking energy: -111.708 Base-Backbone interact. energy: 0.413 local terms energy: -122.330828 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -576.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450538 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.283 local terms energy: -155.846173 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.856 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -567.678590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.678590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406433 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.000 local terms energy: -160.380273 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.728 (S_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: -555.246179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428698 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.000 local terms energy: -151.305481 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -558.651096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.651096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.375829 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.002 local terms energy: -149.689112 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -530.160557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821705 (E_RNA) where: Base-Base interactions energy: -384.343 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.003 local terms energy: -146.474883 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -529.139023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.139023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.168895 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -140.623 Base-Backbone interact. energy: 1.797 local terms energy: -143.318960 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -532.093203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.093203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924846 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.001 local terms energy: -138.550355 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -523.935649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.935649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222444 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.003 local terms energy: -142.036963 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -361.598420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.598420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908681 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.341 local terms energy: -92.659988 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -409.448495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.448495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.196770 (E_RNA) where: Base-Base interactions energy: -313.841 where: short stacking energy: -112.100 Base-Backbone interact. energy: -1.022 local terms energy: -99.334435 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -575.212512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667325 (E_RNA) where: Base-Base interactions energy: -407.761 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.002 local terms energy: -167.903926 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -571.717262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.129904 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.001 local terms energy: -155.678055 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -50.269 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -555.022948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.022948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307149 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.036 local terms energy: -154.362280 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -551.747939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.747939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.915884 (E_RNA) where: Base-Base interactions energy: -397.328 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.027 local terms energy: -155.560704 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -542.545807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861418 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.058 local terms energy: -150.750631 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -546.287042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.287042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572001 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.009 local terms energy: -153.064201 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.244 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -534.071665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.071665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.770894 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.002 local terms energy: -148.948510 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -533.103951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.191428 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.012 local terms energy: -149.630945 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -430.578673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.578673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.262376 (E_RNA) where: Base-Base interactions energy: -334.237 where: short stacking energy: -119.070 Base-Backbone interact. energy: 2.890 local terms energy: -103.916175 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -340.774621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.716139 (E_RNA) where: Base-Base interactions energy: -262.249 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.662 local terms energy: -84.805685 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -11.901 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -582.889449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989081 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.003 local terms energy: -169.176438 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.098 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -568.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651958 (E_RNA) where: Base-Base interactions energy: -408.645 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.024 local terms energy: -159.982741 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -561.643921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.643921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.007542 (E_RNA) where: Base-Base interactions energy: -408.346 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.005 local terms energy: -153.657015 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.782 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -548.566794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.566794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181560 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -149.296 Base-Backbone interact. energy: 0.597 local terms energy: -160.809206 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -554.199559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.199559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838386 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.003 local terms energy: -150.024074 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.118 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -537.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829671 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.006 local terms energy: -148.109257 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.965 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: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -508.107298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.107298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.114543 (E_RNA) where: Base-Base interactions energy: -366.071 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.473 local terms energy: -143.569762 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -521.625315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.625315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902962 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.007 local terms energy: -149.713055 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 1.278 (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: 379 Temperature: 1.300000 Total energy: -441.563918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.563918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.392883 (E_RNA) where: Base-Base interactions energy: -310.513 where: short stacking energy: -115.376 Base-Backbone interact. energy: -1.174 local terms energy: -132.705896 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -379.430454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.430454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.148260 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -90.588 Base-Backbone interact. energy: 5.101 local terms energy: -113.016734 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 3.718 (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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -574.323580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584414 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.005 local terms energy: -161.158288 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -568.914301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248882 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.854872 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.533 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -565.344638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.344638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637173 (E_RNA) where: Base-Base interactions energy: -402.503 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.001 local terms energy: -163.133481 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.098 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: 380 Temperature: 1.050000 Total energy: -554.087628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.087628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985077 (E_RNA) where: Base-Base interactions energy: -394.109 where: short stacking energy: -154.182 Base-Backbone interact. energy: -0.004 local terms energy: -160.872942 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.871 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: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -550.015051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.284782 (E_RNA) where: Base-Base interactions energy: -395.119 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.164465 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.996 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -548.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.172534 (E_RNA) where: Base-Base interactions energy: -403.163 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.163 local terms energy: -145.846398 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -49.257 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -522.143170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.143170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561263 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.126 local terms energy: -138.208863 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -45.395 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -530.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741180 (E_RNA) where: Base-Base interactions energy: -382.169 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.008 local terms energy: -148.564471 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -44.923 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -464.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159249 (E_RNA) where: Base-Base interactions energy: -333.592 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.895 local terms energy: -133.671745 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -359.211972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.211972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003644 (E_RNA) where: Base-Base interactions energy: -260.051 where: short stacking energy: -88.021 Base-Backbone interact. energy: -1.493 local terms energy: -103.459589 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 5.792 (S_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: 381 Temperature: 0.900000 Total energy: -574.158008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247649 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.998735 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -571.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531618 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -149.495 Base-Backbone interact. energy: -0.000 local terms energy: -167.503457 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -561.663317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.663317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940018 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.002 local terms energy: -149.636129 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.623 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -559.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771240 (E_RNA) where: Base-Base interactions energy: -408.895 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.003 local terms energy: -150.872710 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -544.530119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.249514 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.014 local terms energy: -146.570416 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.975 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: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -532.752754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.215242 (E_RNA) where: Base-Base interactions energy: -389.243 where: short stacking energy: -148.198 Base-Backbone interact. energy: -0.014 local terms energy: -143.958353 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.412 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -530.763073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933901 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.005 local terms energy: -143.586859 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -48.920 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: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -521.748123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.748123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.338018 (E_RNA) where: Base-Base interactions energy: -384.574 where: short stacking energy: -145.636 Base-Backbone interact. energy: 1.272 local terms energy: -139.035164 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.129 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: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -473.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.160982 (E_RNA) where: Base-Base interactions energy: -338.755 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.617 local terms energy: -138.789115 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 4.651 (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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -349.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.560906 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -91.397 Base-Backbone interact. energy: 9.194 local terms energy: -92.950571 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -23.511 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -578.280603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.280603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547892 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.001 local terms energy: -166.283985 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -570.004737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194613 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.015 local terms energy: -156.546539 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -568.786394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.786394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.232538 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.608 local terms energy: -150.347577 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -557.891613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.372288 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -155.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.239646 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -549.736919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073872 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.005 local terms energy: -150.174125 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -49.013 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -534.847287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650413 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.002 local terms energy: -140.206470 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -533.238523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.717043 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -143.986 Base-Backbone interact. energy: 2.644 local terms energy: -156.384685 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -524.591692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.082271 (E_RNA) where: Base-Base interactions energy: -384.256 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.001 local terms energy: -140.825337 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -49.169 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -461.962115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286099 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -116.804 Base-Backbone interact. energy: 4.449 local terms energy: -142.532560 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -362.937899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.609696 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -86.288 Base-Backbone interact. energy: -0.089 local terms energy: -98.101345 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -575.875240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094985 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.561148 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -564.173344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.313096 (E_RNA) where: Base-Base interactions energy: -405.797 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.005 local terms energy: -158.511788 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.403 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -575.829851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237282 (E_RNA) where: Base-Base interactions energy: -411.526 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.003 local terms energy: -165.816498 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -549.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341436 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -157.409 Base-Backbone interact. energy: -0.001 local terms energy: -148.234700 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -49.076 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -546.773557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405791 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.598171 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -542.961044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.338536 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -149.559 Base-Backbone interact. energy: 3.027 local terms energy: -144.970985 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -48.340 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: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -544.905411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.905411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680307 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.012 local terms energy: -150.791594 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.775 (S_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: -517.692036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301396 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.001 local terms energy: -125.439139 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -48.214 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: 383 Temperature: 1.300000 Total energy: -456.946002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.277277 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.373 local terms energy: -122.282006 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.331 (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: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -407.219517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.219517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.688254 (E_RNA) where: Base-Base interactions energy: -301.625 where: short stacking energy: -100.724 Base-Backbone interact. energy: 0.018 local terms energy: -118.081352 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -574.681857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315755 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.148 local terms energy: -158.235826 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.222 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: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -574.963372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059564 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.002 local terms energy: -163.296335 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -563.790251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.790251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066692 (E_RNA) where: Base-Base interactions energy: -399.117 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.164 local terms energy: -165.271528 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -558.024848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.024848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290290 (E_RNA) where: Base-Base interactions energy: -415.380 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.001 local terms energy: -142.909371 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -542.882869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347682 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.003 local terms energy: -143.404757 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -534.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699946 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -148.371 Base-Backbone interact. energy: -0.013 local terms energy: -140.568242 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -534.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.018643 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.247 local terms energy: -150.759902 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -45.130 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -522.591425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.591425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641704 (E_RNA) where: Base-Base interactions energy: -369.862 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.828 local terms energy: -152.951843 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.559 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -437.234184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.234184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.487181 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.899 local terms energy: -130.129552 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 9.253 (S_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: 384 Temperature: 1.350000 Total energy: -464.795535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.795535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.495284 (E_RNA) where: Base-Base interactions energy: -335.247 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.763 local terms energy: -133.485259 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 4.700 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -577.862765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.888356 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -160.938 Base-Backbone interact. energy: -0.004 local terms energy: -163.408241 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -573.588911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.588911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764850 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.000 local terms energy: -165.840064 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.871 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: 385 Temperature: 1.000000 Total energy: -568.179417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323863 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.003 local terms energy: -158.073128 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -546.001942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.001942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350872 (E_RNA) where: Base-Base interactions energy: -396.101 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.001 local terms energy: -150.248164 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -560.485776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.485776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918933 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.211 local terms energy: -160.574543 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.941 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -550.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.586323 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -154.616 Base-Backbone interact. energy: -0.199 local terms energy: -149.458576 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -523.607780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.596036 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.002 local terms energy: -132.731813 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.286 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -520.122235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.122235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.985584 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -145.682 Base-Backbone interact. energy: -0.004 local terms energy: -144.543649 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -400.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.056504 (E_RNA) where: Base-Base interactions energy: -289.976 where: short stacking energy: -94.165 Base-Backbone interact. energy: -0.252 local terms energy: -115.828530 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 5.801 (S_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: 385 Temperature: 1.350000 Total energy: -448.670693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.670693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.570620 (E_RNA) where: Base-Base interactions energy: -317.522 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.379 local terms energy: -134.669547 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -584.172087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.503287 (E_RNA) where: Base-Base interactions energy: -415.848 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.003 local terms energy: -168.652406 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -52.457 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: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -566.950900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352674 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.240 local terms energy: -152.837809 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.118 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -550.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.190881 (E_RNA) where: Base-Base interactions energy: -395.957 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.100 local terms energy: -154.133444 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.012 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -553.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.826205 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -150.273 Base-Backbone interact. energy: -0.002 local terms energy: -153.635774 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -552.304048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.304048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715100 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.061 local terms energy: -154.714116 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -48.285 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -545.500227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.500227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.036025 (E_RNA) where: Base-Base interactions energy: -390.575 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.041 local terms energy: -155.420490 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.416 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -520.381177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.381177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.249606 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.017 local terms energy: -146.741526 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -529.478883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115874 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -150.346 Base-Backbone interact. energy: -0.006 local terms energy: -138.097486 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -48.833 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -446.216653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.216653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.519216 (E_RNA) where: Base-Base interactions energy: -318.747 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.893 local terms energy: -128.878889 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.303 (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: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -393.279028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.279028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.526670 (E_RNA) where: Base-Base interactions energy: -302.306 where: short stacking energy: -115.346 Base-Backbone interact. energy: 0.865 local terms energy: -100.085727 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -574.535826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502016 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.003 local terms energy: -158.150611 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -569.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788949 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.436738 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -557.682414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.682414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207960 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.009 local terms energy: -159.034887 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.606 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: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -557.948277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.948277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071966 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.005 local terms energy: -155.512884 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -545.013743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.013743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425760 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.003 local terms energy: -145.599259 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -535.577202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.577202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795505 (E_RNA) where: Base-Base interactions energy: -387.039 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.001 local terms energy: -148.755396 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -45.295 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.427111 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.001 local terms energy: -151.156672 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -515.800248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.800248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016353 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.002 local terms energy: -145.490794 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -479.282956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.282956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201085 (E_RNA) where: Base-Base interactions energy: -337.889 where: short stacking energy: -118.376 Base-Backbone interact. energy: 0.147 local terms energy: -142.459371 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.918 (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: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -389.831751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.831751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.833135 (E_RNA) where: Base-Base interactions energy: -287.554 where: short stacking energy: -90.870 Base-Backbone interact. energy: 0.877 local terms energy: -111.156395 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 8.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -574.604661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767531 (E_RNA) where: Base-Base interactions energy: -405.810 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.289 local terms energy: -168.668666 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.832 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: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -573.589632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909927 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.575 local terms energy: -165.456774 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -562.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043911 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.044 local terms energy: -162.619035 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -51.152 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: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -554.681948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.681948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904450 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -157.087 Base-Backbone interact. energy: 0.982 local terms energy: -146.287375 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -556.967432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615082 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.005 local terms energy: -151.215721 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -537.997892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.997892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606530 (E_RNA) where: Base-Base interactions energy: -391.099 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.006 local terms energy: -147.502155 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -46.244 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -530.938066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.938066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639915 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.002 local terms energy: -141.453874 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -523.722404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.283453 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.006 local terms energy: -145.542437 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -484.310626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255222 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -120.900 Base-Backbone interact. energy: -0.261 local terms energy: -135.775728 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 3.945 (S_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: 388 Temperature: 1.350000 Total energy: -377.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.338641 (E_RNA) where: Base-Base interactions energy: -284.290 where: short stacking energy: -90.942 Base-Backbone interact. energy: -0.318 local terms energy: -101.731118 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -575.632007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019994 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -153.107 Base-Backbone interact. energy: -0.001 local terms energy: -168.230210 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -571.871709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.871709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388069 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -158.127 Base-Backbone interact. energy: 1.553 local terms energy: -168.536919 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -561.950502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201594 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.001 local terms energy: -159.047121 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.386 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: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.584604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.892590 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.213 local terms energy: -157.849815 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -46.894 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -553.298943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.298943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.535569 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.257 local terms energy: -154.486668 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -550.187128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540160 (E_RNA) where: Base-Base interactions energy: -393.994 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.787 local terms energy: -155.758509 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -521.457954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.457954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686876 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.246 local terms energy: -125.855339 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.229 (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: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -524.536079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.536079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.842805 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -140.818 Base-Backbone interact. energy: 0.183 local terms energy: -147.209450 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -47.719 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: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -462.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054695 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.418 local terms energy: -125.373488 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 2.651 (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: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -396.157607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.157607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.895891 (E_RNA) where: Base-Base interactions energy: -281.487 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.641 local terms energy: -119.767908 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 5.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -575.635703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.318527 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.239 local terms energy: -163.666235 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -571.628921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262430 (E_RNA) where: Base-Base interactions energy: -406.110 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.001 local terms energy: -166.151718 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.983 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -565.825759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.201405 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.000 local terms energy: -154.712428 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -555.246856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.442129 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.001 local terms energy: -158.433816 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -49.724 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -546.191592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768829 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -156.934 Base-Backbone interact. energy: -0.001 local terms energy: -146.740127 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -536.403896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.416047 (E_RNA) where: Base-Base interactions energy: -394.552 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.005 local terms energy: -143.090836 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -538.693266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.898923 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.015 local terms energy: -144.266432 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -47.476 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: 390 Temperature: 1.250000 Total energy: -506.575558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.575558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105160 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.286 local terms energy: -129.628437 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -45.309 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -446.191209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.191209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.766215 (E_RNA) where: Base-Base interactions energy: -323.668 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.055 local terms energy: -130.042274 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -377.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816823 (E_RNA) where: Base-Base interactions energy: -279.076 where: short stacking energy: -95.203 Base-Backbone interact. energy: 8.340 local terms energy: -115.080987 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -579.533636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.817723 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -164.723148 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -53.312 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -570.082921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.588939 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.000 local terms energy: -165.339844 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -569.375919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.659277 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.002 local terms energy: -162.684258 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 1.283 (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: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -564.942088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210219 (E_RNA) where: Base-Base interactions energy: -406.659 where: short stacking energy: -156.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.550587 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -540.196497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826440 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.001 local terms energy: -147.331808 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -532.602123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.602123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287399 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.051 local terms energy: -150.248951 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.028 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: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -537.728506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.117839 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.002 local terms energy: -145.312215 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -519.609492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.880393 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.080 local terms energy: -144.271872 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -43.843 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -476.862148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.862148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.866837 (E_RNA) where: Base-Base interactions energy: -345.085 where: short stacking energy: -122.304 Base-Backbone interact. energy: 0.506 local terms energy: -137.287542 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -369.153972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.709681 (E_RNA) where: Base-Base interactions energy: -278.857 where: short stacking energy: -97.891 Base-Backbone interact. energy: 0.183 local terms energy: -99.035962 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 8.556 (S_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: 392 Temperature: 0.900000 Total energy: -576.660094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.845863 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.001 local terms energy: -169.062028 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -52.386 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -564.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947628 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.013 local terms energy: -163.817749 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -561.226174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442319 (E_RNA) where: Base-Base interactions energy: -403.220 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.001 local terms energy: -158.221445 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.253 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: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -553.797954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.797954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.760529 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.001 local terms energy: -152.699157 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. 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: -545.575160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.024501 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -152.087 Base-Backbone interact. energy: -0.492 local terms energy: -157.390782 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -533.762811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414778 (E_RNA) where: Base-Base interactions energy: -382.214 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.130 local terms energy: -152.070151 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -48.392 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -527.559092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.559092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922445 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -146.091 Base-Backbone interact. energy: 0.263 local terms energy: -146.288552 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -509.706307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.706307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409576 (E_RNA) where: Base-Base interactions energy: -374.892 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.005 local terms energy: -139.025432 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -471.406094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.406094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075735 (E_RNA) where: Base-Base interactions energy: -344.223 where: short stacking energy: -118.560 Base-Backbone interact. energy: -0.180 local terms energy: -127.672349 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -371.662749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.454866 (E_RNA) where: Base-Base interactions energy: -276.692 where: short stacking energy: -99.667 Base-Backbone interact. energy: 0.040 local terms energy: -102.803206 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -27.674 Dist. restrs. and SS energy: 7.792 (S_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: 393 Temperature: 0.900000 Total energy: -584.464301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.464301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977832 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.005 local terms energy: -167.230576 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.875 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: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -568.208607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524501 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.001 local terms energy: -157.578722 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -566.033527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421862 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.001 local terms energy: -166.106659 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -568.669988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.910037 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.004 local terms energy: -155.976198 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -536.228160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442371 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.282 local terms energy: -143.164278 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.861 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -527.507702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.507702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.327519 (E_RNA) where: Base-Base interactions energy: -380.731 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.043 local terms energy: -149.298591 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -514.842239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.909934 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.245 local terms energy: -137.746021 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -464.009150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.009150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.383371 (E_RNA) where: Base-Base interactions energy: -334.630 where: short stacking energy: -118.580 Base-Backbone interact. energy: 0.319 local terms energy: -131.072177 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -512.285274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.285274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.531541 (E_RNA) where: Base-Base interactions energy: -380.306 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.002 local terms energy: -136.822530 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -380.857977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.857977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.192982 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -97.142 Base-Backbone interact. energy: 3.882 local terms energy: -120.240394 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -576.780613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.111340 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.000 local terms energy: -159.388954 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -565.557564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799476 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.017 local terms energy: -160.229597 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -566.815266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003508 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.017 local terms energy: -162.124847 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -48.547 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: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -570.354347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.666081 (E_RNA) where: Base-Base interactions energy: -413.774 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.004 local terms energy: -156.888220 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.941 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: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -535.337907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.337907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330130 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.870726 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -534.608827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.608827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890570 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.001 local terms energy: -140.022685 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -47.253 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -503.377120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.896505 (E_RNA) where: Base-Base interactions energy: -369.744 where: short stacking energy: -133.767 Base-Backbone interact. energy: -0.108 local terms energy: -134.044695 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -47.091 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: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -482.356768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.356768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128623 (E_RNA) where: Base-Base interactions energy: -351.489 where: short stacking energy: -126.104 Base-Backbone interact. energy: 0.345 local terms energy: -132.984254 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -509.011606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.011606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826236 (E_RNA) where: Base-Base interactions energy: -378.622 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.001 local terms energy: -132.354567 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -369.654263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.654263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.931861 (E_RNA) where: Base-Base interactions energy: -273.080 where: short stacking energy: -97.121 Base-Backbone interact. energy: 0.800 local terms energy: -107.651878 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -577.861835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311905 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.000 local terms energy: -165.740854 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -566.853223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969741 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.001 local terms energy: -166.950090 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.423 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -565.911095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120439 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.003 local terms energy: -151.810448 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -49.405 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -568.895082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153366 (E_RNA) where: Base-Base interactions energy: -410.073 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.042 local terms energy: -159.037966 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -547.101226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.159217 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.002 local terms energy: -153.718027 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -522.367193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.367193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.935483 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.236 local terms energy: -136.862956 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -538.290852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.227879 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -148.464 Base-Backbone interact. energy: -0.723 local terms energy: -148.584750 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -51.032 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: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -511.010086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.010086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237000 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -136.847 Base-Backbone interact. energy: -0.281 local terms energy: -133.037918 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -453.702385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.900932 (E_RNA) where: Base-Base interactions energy: -336.739 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.496 local terms energy: -128.665526 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -380.245839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.817365 (E_RNA) where: Base-Base interactions energy: -287.000 where: short stacking energy: -97.967 Base-Backbone interact. energy: 0.997 local terms energy: -99.813954 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -574.299914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.496818 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.000 local terms energy: -169.168678 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -574.621092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.621092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735186 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.164 local terms energy: -161.846456 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -567.647659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874957 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -153.720 Base-Backbone interact. energy: -0.015 local terms energy: -165.093764 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.386 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: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -554.941507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233209 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.000 local terms energy: -158.821649 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -50.766 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -538.877186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993040 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.040 local terms energy: -144.495776 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -537.710405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.595907 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -149.523 Base-Backbone interact. energy: -0.001 local terms energy: -141.595643 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.999 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: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -517.318417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676993 (E_RNA) where: Base-Base interactions energy: -382.117 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.003 local terms energy: -136.945520 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -537.913095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.012672 (E_RNA) where: Base-Base interactions energy: -387.649 where: short stacking energy: -145.232 Base-Backbone interact. energy: -0.231 local terms energy: -150.132566 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -452.751285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.751285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.094855 (E_RNA) where: Base-Base interactions energy: -341.250 where: short stacking energy: -128.622 Base-Backbone interact. energy: 2.080 local terms energy: -117.924356 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -377.856053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.856053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.475265 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.305 local terms energy: -113.971745 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -574.324873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.324873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377655 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.010 local terms energy: -162.308216 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -576.456633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.456633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133461 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.003 local terms energy: -173.971494 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -560.813810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.300811 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -152.785 Base-Backbone interact. energy: -0.001 local terms energy: -160.093165 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -541.075199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.334324 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -143.083 Base-Backbone interact. energy: -0.295 local terms energy: -150.362793 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -47.522 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -552.701340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.845833 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.003 local terms energy: -153.027891 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -535.888954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.888954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.371639 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.008 local terms energy: -146.237145 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -46.071 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: 397 Temperature: 1.200000 Total energy: -523.628074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.827108 (E_RNA) where: Base-Base interactions energy: -381.988 where: short stacking energy: -143.462 Base-Backbone interact. energy: 0.893 local terms energy: -143.325593 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.316303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.759736 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -149.645 Base-Backbone interact. energy: -0.001 local terms energy: -138.504507 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -451.704562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.704562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.539692 (E_RNA) where: Base-Base interactions energy: -333.663 where: short stacking energy: -119.335 Base-Backbone interact. energy: 1.241 local terms energy: -123.118343 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -380.273556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.273556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.720109 (E_RNA) where: Base-Base interactions energy: -277.305 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.528 local terms energy: -109.886297 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 7.447 (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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -574.570886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.570886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709192 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.222 local terms energy: -168.350695 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -569.534500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.816836 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -157.425 Base-Backbone interact. energy: -0.001 local terms energy: -160.737355 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.629 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -561.634439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.000241 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.003 local terms energy: -156.807823 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -47.678 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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -539.626121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.626121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822617 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -145.043 Base-Backbone interact. energy: -0.184 local terms energy: -143.015236 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -552.081904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.210440 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -154.374 Base-Backbone interact. energy: -0.002 local terms energy: -151.202530 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.840 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: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -534.527123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.204430 (E_RNA) where: Base-Base interactions energy: -390.414 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.038 local terms energy: -145.418456 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -536.594745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.594745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280915 (E_RNA) where: Base-Base interactions energy: -388.665 where: short stacking energy: -145.133 Base-Backbone interact. energy: -0.043 local terms energy: -148.573051 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -523.965422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.965422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703013 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.001 local terms energy: -148.587690 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -464.025306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.936106 (E_RNA) where: Base-Base interactions energy: -330.471 where: short stacking energy: -108.706 Base-Backbone interact. energy: 0.081 local terms energy: -134.545580 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.985 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -373.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.980997 (E_RNA) where: Base-Base interactions energy: -266.409 where: short stacking energy: -91.803 Base-Backbone interact. energy: 3.289 local terms energy: -115.861036 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.863 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -580.816887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.816887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.263725 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -156.975 Base-Backbone interact. energy: -0.000 local terms energy: -163.538628 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -50.165 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: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -568.206003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.619922 (E_RNA) where: Base-Base interactions energy: -417.480 where: short stacking energy: -159.367 Base-Backbone interact. energy: -0.002 local terms energy: -151.137088 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -52.308 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -567.177475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308127 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.002 local terms energy: -161.930332 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -557.737623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.737623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.053977 (E_RNA) where: Base-Base interactions energy: -396.192 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.238 local terms energy: -161.624899 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -535.495688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.495688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763034 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -148.604 Base-Backbone interact. energy: -0.179 local terms energy: -138.464021 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -45.220 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: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -543.767591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.948957 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.003 local terms energy: -147.750260 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.775 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -532.302873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.869599 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.004 local terms energy: -144.172890 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -47.519 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: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -532.235076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.235076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379076 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -145.140 Base-Backbone interact. energy: -0.042 local terms energy: -145.046578 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -457.923375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.923375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.072942 (E_RNA) where: Base-Base interactions energy: -351.611 where: short stacking energy: -119.750 Base-Backbone interact. energy: 2.009 local terms energy: -116.470811 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -357.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.244256 (E_RNA) where: Base-Base interactions energy: -261.143 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.642 local terms energy: -105.459641 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -567.491083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.491083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.530468 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.001 local terms energy: -151.300319 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -570.752099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.036367 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.003 local terms energy: -159.744589 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -566.770860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.078047 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.290 local terms energy: -150.822948 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -564.223476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.223476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450270 (E_RNA) where: Base-Base interactions energy: -411.876 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.572790 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -553.277645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.021319 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.001 local terms energy: -152.935830 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.555 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: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -529.144223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.144223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.446832 (E_RNA) where: Base-Base interactions energy: -381.268 where: short stacking energy: -143.661 Base-Backbone interact. energy: -0.186 local terms energy: -147.993309 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -46.779 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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -523.412587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.412587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.869651 (E_RNA) where: Base-Base interactions energy: -377.011 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.004 local terms energy: -147.456871 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -518.261244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.261244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.660602 (E_RNA) where: Base-Base interactions energy: -385.590 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.002 local terms energy: -134.206147 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -463.643744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.643744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.928978 (E_RNA) where: Base-Base interactions energy: -338.593 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.605 local terms energy: -126.730816 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -342.652863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.652863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.804864 (E_RNA) where: Base-Base interactions energy: -261.333 where: short stacking energy: -86.257 Base-Backbone interact. energy: 2.338 local terms energy: -88.809503 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -568.277146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.669421 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.003 local terms energy: -160.604448 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.050 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: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -571.012870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343920 (E_RNA) where: Base-Base interactions energy: -407.949 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.157 local terms energy: -163.237471 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.186098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.186098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266648 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -158.097476 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -555.712879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.907330 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.000 local terms energy: -152.239610 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -560.825391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.825391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528740 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.000 local terms energy: -169.411290 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.910 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -526.280051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.280051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.509772 (E_RNA) where: Base-Base interactions energy: -370.761 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.161 local terms energy: -155.588287 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.181 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -530.412485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.412485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626161 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.015 local terms energy: -140.491131 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -519.961400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.961400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.657975 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.029 local terms energy: -138.855218 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -45.376 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -459.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056937 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -120.892 Base-Backbone interact. energy: 1.959 local terms energy: -120.194242 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.777 (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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -352.559283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.559283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.251541 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.177 local terms energy: -107.553556 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -571.410361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644306 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.000 local terms energy: -165.793134 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -49.575 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -574.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826315 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.000 local terms energy: -165.591658 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -561.501597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.546961 (E_RNA) where: Base-Base interactions energy: -398.903 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.206 local terms energy: -163.438212 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -559.780939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025411 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.000 local terms energy: -160.023299 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.504 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -545.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.935290 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.130 local terms energy: -151.618815 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -48.409 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -543.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107540 (E_RNA) where: Base-Base interactions energy: -396.210 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.001 local terms energy: -148.731343 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -525.066913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655511 (E_RNA) where: Base-Base interactions energy: -379.288 where: short stacking energy: -147.215 Base-Backbone interact. energy: -0.004 local terms energy: -146.363649 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -46.499 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: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -507.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.668681 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.004 local terms energy: -127.300449 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -44.353 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: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -452.297196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.297196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872193 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -130.697 Base-Backbone interact. energy: 4.750 local terms energy: -123.195164 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 2.575 (S_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: 402 Temperature: 1.350000 Total energy: -358.964502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.964502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352122 (E_RNA) where: Base-Base interactions energy: -273.511 where: short stacking energy: -95.865 Base-Backbone interact. energy: 0.039 local terms energy: -98.880361 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 13.388 (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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -570.184630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.184630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512498 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.242 local terms energy: -164.166801 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -570.491715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114004 (E_RNA) where: Base-Base interactions energy: -405.610 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.001 local terms energy: -165.503274 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -50.027 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: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -567.654624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884519 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.003 local terms energy: -166.251483 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.227 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -563.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284351 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.003 local terms energy: -159.062570 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -48.834 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -553.908431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427034 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.002 local terms energy: -157.234045 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -51.077 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -535.891438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.891438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.407280 (E_RNA) where: Base-Base interactions energy: -393.950 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -142.456207 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.507 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: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -530.207963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656609 (E_RNA) where: Base-Base interactions energy: -380.231 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.003 local terms energy: -150.423172 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.745 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: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -509.914089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.914089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.698959 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.010 local terms energy: -132.670707 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -45.475 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -457.787192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.787192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.527155 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -124.187 Base-Backbone interact. energy: 0.004 local terms energy: -103.067840 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -352.743928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.743928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721693 (E_RNA) where: Base-Base interactions energy: -247.202 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.834 local terms energy: -117.685352 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 12.978 (S_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: 404 Temperature: 0.900000 Total energy: -579.218581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.289042 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.739 Base-Backbone interact. energy: -0.001 local terms energy: -163.923413 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -566.110105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.110105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.357050 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.042 local terms energy: -163.648310 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -563.984454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.984454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437985 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.341 local terms energy: -155.344707 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -554.238258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712411 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.008 local terms energy: -151.436931 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.043 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -552.078374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.688201 (E_RNA) where: Base-Base interactions energy: -401.918 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -150.769510 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -46.408 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -546.593599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.593599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.054180 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.004 local terms energy: -149.069623 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.116 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -537.925814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.101520 (E_RNA) where: Base-Base interactions energy: -393.785 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.053 local terms energy: -144.263207 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -505.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075630 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.067 local terms energy: -129.251638 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -484.092381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665623 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -132.158 Base-Backbone interact. energy: 2.665 local terms energy: -127.151842 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -327.037826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.037826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.563528 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -86.697 Base-Backbone interact. energy: 0.322 local terms energy: -102.440637 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -22.735 Dist. restrs. and SS energy: 15.526 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -575.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957032 (E_RNA) where: Base-Base interactions energy: -414.314 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.001 local terms energy: -161.642187 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.539 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -564.890956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212508 (E_RNA) where: Base-Base interactions energy: -412.283 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.003 local terms energy: -152.926483 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -556.400555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766602 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.004 local terms energy: -158.202445 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -559.198521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.071700 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.002 local terms energy: -153.078943 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.255 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: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -549.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.901599 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -154.663 Base-Backbone interact. energy: -0.012 local terms energy: -152.865973 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.095 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: 405 Temperature: 1.150000 Total energy: -546.434875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.434875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005799 (E_RNA) where: Base-Base interactions energy: -384.262 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.042 local terms energy: -162.702295 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.712 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: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -538.967354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.730759 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.048 local terms energy: -150.791552 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -513.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391699 (E_RNA) where: Base-Base interactions energy: -367.943 where: short stacking energy: -137.371 Base-Backbone interact. energy: -0.010 local terms energy: -146.437820 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -47.954 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: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -477.184894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.866950 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -131.910 Base-Backbone interact. energy: -1.252 local terms energy: -128.009150 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 3.682 (S_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: -356.065664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.065664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.497609 (E_RNA) where: Base-Base interactions energy: -250.901 where: short stacking energy: -79.751 Base-Backbone interact. energy: 1.732 local terms energy: -115.329045 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -575.583580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.583580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.703810 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.002 local terms energy: -159.794489 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -562.152971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.552579 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.004 local terms energy: -156.475956 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.378 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -559.776552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.776552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380618 (E_RNA) where: Base-Base interactions energy: -399.861 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.003 local terms energy: -160.516323 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.046 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -544.184565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379780 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.003 local terms energy: -142.371834 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -554.013589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.013589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761147 (E_RNA) where: Base-Base interactions energy: -388.864 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.638 local terms energy: -165.259151 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -48.290 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -545.154815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.115588 (E_RNA) where: Base-Base interactions energy: -393.930 where: short stacking energy: -150.437 Base-Backbone interact. energy: -0.002 local terms energy: -152.183937 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.961 (S_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: 406 Temperature: 1.200000 Total energy: -522.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.587799 (E_RNA) where: Base-Base interactions energy: -376.968 where: short stacking energy: -138.975 Base-Backbone interact. energy: -0.012 local terms energy: -145.608241 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -48.037 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: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -507.850954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.850954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.356292 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.002 local terms energy: -128.468226 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -461.768440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.892268 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -121.386 Base-Backbone interact. energy: 2.122 local terms energy: -117.155860 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -356.665631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.665631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.071988 (E_RNA) where: Base-Base interactions energy: -257.163 where: short stacking energy: -87.583 Base-Backbone interact. energy: -0.383 local terms energy: -114.526122 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 15.406 (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: 407 Temperature: 0.900000 Total energy: -576.193312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.520772 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -164.362986 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -571.004032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.232905 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.719443 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.389 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -559.628282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.051553 (E_RNA) where: Base-Base interactions energy: -399.843 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.206785 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.943 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: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -556.269711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.269711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.108215 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.009 local terms energy: -159.897163 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -549.702745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.158370 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.007 local terms energy: -154.242575 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -527.309533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248487 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.150 local terms energy: -138.908988 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.939 (S_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: 407 Temperature: 1.200000 Total energy: -539.732916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.057880 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.001 local terms energy: -139.331791 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -48.408 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: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -522.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.930389 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.001 local terms energy: -136.549561 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -50.146 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: 407 Temperature: 1.300000 Total energy: -471.606792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.199812 (E_RNA) where: Base-Base interactions energy: -348.628 where: short stacking energy: -118.761 Base-Backbone interact. energy: 3.281 local terms energy: -128.852738 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -342.741882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.349484 (E_RNA) where: Base-Base interactions energy: -241.427 where: short stacking energy: -83.978 Base-Backbone interact. energy: 0.531 local terms energy: -113.452953 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 11.608 (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: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -573.389109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.389109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.170700 (E_RNA) where: Base-Base interactions energy: -414.137 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.005 local terms energy: -160.028749 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -52.336 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: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -564.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060636 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.001 local terms energy: -152.029886 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -561.629372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023969 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.830365 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -550.848797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160479 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.003 local terms energy: -156.701389 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.129 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: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -540.467343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.467343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.984812 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.043 local terms energy: -144.530317 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -46.214 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: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -547.915495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347564 (E_RNA) where: Base-Base interactions energy: -397.605 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.002 local terms energy: -150.740145 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -535.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515692 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.001 local terms energy: -147.970040 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -47.880 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -522.831746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521065 (E_RNA) where: Base-Base interactions energy: -383.743 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.285 local terms energy: -139.493841 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -459.089124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.887236 (E_RNA) where: Base-Base interactions energy: -332.374 where: short stacking energy: -119.020 Base-Backbone interact. energy: 1.256 local terms energy: -131.769170 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -348.266273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.266273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.314997 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -81.407 Base-Backbone interact. energy: -1.379 local terms energy: -101.712879 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -572.107367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523433 (E_RNA) where: Base-Base interactions energy: -405.006 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.122 local terms energy: -167.394887 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -572.387529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.387529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875254 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.122 local terms energy: -162.032668 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.339 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: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -561.147722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371941 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.000 local terms energy: -160.355149 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -543.712504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796387 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.084 local terms energy: -147.398656 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -534.326713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.546964 (E_RNA) where: Base-Base interactions energy: -391.443 where: short stacking energy: -144.945 Base-Backbone interact. energy: -0.010 local terms energy: -143.094004 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.661 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -545.061249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.061249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.144900 (E_RNA) where: Base-Base interactions energy: -393.373 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.005 local terms energy: -151.766241 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -538.171088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.049095 (E_RNA) where: Base-Base interactions energy: -385.257 where: short stacking energy: -143.963 Base-Backbone interact. energy: -0.012 local terms energy: -153.780488 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -528.249802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.249802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.725050 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.033 local terms energy: -147.743603 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -446.491339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.491339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.337604 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -118.163 Base-Backbone interact. energy: -2.682 local terms energy: -123.601751 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -332.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674963 (E_RNA) where: Base-Base interactions energy: -238.261 where: short stacking energy: -83.892 Base-Backbone interact. energy: -2.059 local terms energy: -107.355389 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 15.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -581.353646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.466174 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.130 local terms energy: -166.848467 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.729 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -570.166782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517523 (E_RNA) where: Base-Base interactions energy: -405.352 where: short stacking energy: -155.587 Base-Backbone interact. energy: -0.007 local terms energy: -165.159014 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.122 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: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -564.608734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.608734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061668 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.001 local terms energy: -162.117039 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -541.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.124781 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -144.595 Base-Backbone interact. energy: -0.041 local terms energy: -149.306595 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -552.843160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131072 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -149.220 Base-Backbone interact. energy: -0.247 local terms energy: -159.808990 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -540.864101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169459 (E_RNA) where: Base-Base interactions energy: -391.439 where: short stacking energy: -152.739 Base-Backbone interact. energy: -0.001 local terms energy: -150.687956 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -545.034777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.034777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679556 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.001 local terms energy: -148.261609 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -512.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.420640 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -137.978 Base-Backbone interact. energy: -0.058 local terms energy: -133.478982 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -47.556 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -473.230204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.410345 (E_RNA) where: Base-Base interactions energy: -339.327 where: short stacking energy: -122.372 Base-Backbone interact. energy: -0.837 local terms energy: -136.246010 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -340.315550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.315550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.392456 (E_RNA) where: Base-Base interactions energy: -245.193 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.066 local terms energy: -104.445168 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -583.537723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.537723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660898 (E_RNA) where: Base-Base interactions energy: -417.677 where: short stacking energy: -157.919 Base-Backbone interact. energy: 0.728 local terms energy: -166.711450 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.938 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -567.987449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.987449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.066191 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -147.108 Base-Backbone interact. energy: -0.043 local terms energy: -167.852661 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -564.736168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504770 (E_RNA) where: Base-Base interactions energy: -406.286 where: short stacking energy: -156.268 Base-Backbone interact. energy: -0.002 local terms energy: -159.217625 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -552.827325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211115 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.003 local terms energy: -150.550344 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.031152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.293802 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -154.815 Base-Backbone interact. energy: 0.137 local terms energy: -138.968001 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -547.977123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.977123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.103006 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.002 local terms energy: -152.308429 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -530.369516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.369516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274520 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.003 local terms energy: -149.130020 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.674 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -512.935377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.640018 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -137.854 Base-Backbone interact. energy: 0.087 local terms energy: -144.514502 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -467.262442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.262442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984558 (E_RNA) where: Base-Base interactions energy: -341.177 where: short stacking energy: -125.135 Base-Backbone interact. energy: -0.029 local terms energy: -131.778551 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 5.722 (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: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -335.592152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.592152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.862516 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -87.426 Base-Backbone interact. energy: -0.750 local terms energy: -101.652588 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 11.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -572.246570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.246570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.514274 (E_RNA) where: Base-Base interactions energy: -409.991 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.522391 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -564.902516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.137638 (E_RNA) where: Base-Base interactions energy: -406.485 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.003 local terms energy: -159.030838 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -567.662452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.178782 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.195949 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -50.786 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -540.863255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306838 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.003 local terms energy: -143.287843 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.875 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: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -550.170141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336679 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.002 local terms energy: -155.108616 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.028 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -523.239837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.239837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.817023 (E_RNA) where: Base-Base interactions energy: -374.194 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.125 local terms energy: -149.498420 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.784 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: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -515.656708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.656708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.375936 (E_RNA) where: Base-Base interactions energy: -367.984 where: short stacking energy: -133.328 Base-Backbone interact. energy: -0.006 local terms energy: -148.385878 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -43.349 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: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -527.027545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.561757 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -146.288 Base-Backbone interact. energy: -0.001 local terms energy: -136.410388 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -49.390 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: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -450.683966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.683966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.651613 (E_RNA) where: Base-Base interactions energy: -335.966 where: short stacking energy: -110.988 Base-Backbone interact. energy: -1.584 local terms energy: -115.101768 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: 1.968 (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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -355.827329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.827329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.621026 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -84.409 Base-Backbone interact. energy: 0.142 local terms energy: -108.390606 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -571.588097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.588097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.702232 (E_RNA) where: Base-Base interactions energy: -406.293 where: short stacking energy: -151.025 Base-Backbone interact. energy: -0.281 local terms energy: -165.128390 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -51.869 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: 413 Temperature: 0.950000 Total energy: -566.822463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.822463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.998767 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.010 local terms energy: -154.117860 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -566.013657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549193 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.003 local terms energy: -159.027115 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -562.763304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.053091 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.002 local terms energy: -164.996962 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.674 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -529.138912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525243 (E_RNA) where: Base-Base interactions energy: -380.178 where: short stacking energy: -145.641 Base-Backbone interact. energy: -0.005 local terms energy: -149.342148 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -512.006998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.006998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.694262 (E_RNA) where: Base-Base interactions energy: -362.637 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.087 local terms energy: -149.970702 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -45.181 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -531.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896227 (E_RNA) where: Base-Base interactions energy: -381.936 where: short stacking energy: -144.447 Base-Backbone interact. energy: -0.223 local terms energy: -149.737154 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -529.688867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.688867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.326700 (E_RNA) where: Base-Base interactions energy: -389.464 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.004 local terms energy: -140.858749 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -448.461485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.461485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.591426 (E_RNA) where: Base-Base interactions energy: -320.143 where: short stacking energy: -107.611 Base-Backbone interact. energy: 0.255 local terms energy: -132.702882 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -352.376500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.417207 (E_RNA) where: Base-Base interactions energy: -255.664 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.146 local terms energy: -105.527800 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -568.086864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234696 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.001 local terms energy: -164.938336 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -49.400 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: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -571.294700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.294700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.605096 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.280 local terms energy: -162.060320 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -564.760883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.760883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.342203 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.242 local terms energy: -159.592696 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -562.038882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206154 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.001 local terms energy: -161.348550 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -536.104223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.177353 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.016 local terms energy: -139.130839 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -534.491210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.491210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.794963 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -143.887 Base-Backbone interact. energy: -0.001 local terms energy: -145.773706 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -529.037635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.037635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116946 (E_RNA) where: Base-Base interactions energy: -380.955 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.000 local terms energy: -149.162043 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -521.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.313645 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.004 local terms energy: -127.386805 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -455.412076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.412076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.655770 (E_RNA) where: Base-Base interactions energy: -343.370 where: short stacking energy: -116.985 Base-Backbone interact. energy: -1.072 local terms energy: -113.213984 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -343.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.393497 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -83.263 Base-Backbone interact. energy: -0.076 local terms energy: -111.548119 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -573.918889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269226 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.001 local terms energy: -174.872317 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -50.262 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: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -568.977425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259199 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.003 local terms energy: -159.266346 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -564.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379900 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.001 local terms energy: -165.044944 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.535 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -553.095696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.811465 (E_RNA) where: Base-Base interactions energy: -400.151 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.025 local terms energy: -153.677109 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -545.668196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.668196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.838619 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.579 local terms energy: -155.730612 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -529.213852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.213852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.256723 (E_RNA) where: Base-Base interactions energy: -380.589 where: short stacking energy: -138.473 Base-Backbone interact. energy: -0.705 local terms energy: -148.962373 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -526.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132929 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.008 local terms energy: -147.190329 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -47.741 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -469.187568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.187568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.354097 (E_RNA) where: Base-Base interactions energy: -355.843 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.688 local terms energy: -114.823637 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 2.167 (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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -508.043015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.043015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536418 (E_RNA) where: Base-Base interactions energy: -382.421 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.039 local terms energy: -126.076327 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -342.275069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.275069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.020450 (E_RNA) where: Base-Base interactions energy: -265.471 where: short stacking energy: -73.050 Base-Backbone interact. energy: 1.606 local terms energy: -91.907824 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -575.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.321307 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.005 local terms energy: -162.288146 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -578.847880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235076 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.216 local terms energy: -167.075447 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -562.563611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.563611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674760 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.632 local terms energy: -152.921598 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.989413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.989413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606978 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.001 local terms energy: -163.447866 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -551.770257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.770257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932726 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.002 local terms energy: -153.010636 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.739 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -541.367698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735141 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.001 local terms energy: -156.993258 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -521.126780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.126780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.867346 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.011 local terms energy: -140.082857 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -477.513401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.257524 (E_RNA) where: Base-Base interactions energy: -344.718 where: short stacking energy: -117.523 Base-Backbone interact. energy: 0.634 local terms energy: -138.174176 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -510.597534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.597534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.645587 (E_RNA) where: Base-Base interactions energy: -369.953 where: short stacking energy: -138.411 Base-Backbone interact. energy: -0.002 local terms energy: -144.483554 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -332.788810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.788810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.819997 (E_RNA) where: Base-Base interactions energy: -235.801 where: short stacking energy: -74.109 Base-Backbone interact. energy: -0.662 local terms energy: -104.881918 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -578.262597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.262597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.772906 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.001 local terms energy: -172.179635 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -568.245892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.438082 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.000 local terms energy: -160.411846 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -557.286371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.286371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.898111 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.001 local terms energy: -155.947063 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -560.848230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223572 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.127 local terms energy: -152.204821 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -52.099 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: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -553.709076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.204568 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.002 local terms energy: -151.926254 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -540.470952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.470952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.176622 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.001 local terms energy: -146.110680 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.089 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -528.984297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406677 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.003 local terms energy: -137.547170 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -47.863 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -530.897858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.897858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.672544 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.007 local terms energy: -150.237928 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.775 (S_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: 417 Temperature: 1.300000 Total energy: -459.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.435717 (E_RNA) where: Base-Base interactions energy: -345.711 where: short stacking energy: -124.284 Base-Backbone interact. energy: 1.444 local terms energy: -123.168884 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 7.659 (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: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -343.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.358660 (E_RNA) where: Base-Base interactions energy: -244.458 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.251 local terms energy: -110.921540 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -574.113706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.113706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844238 (E_RNA) where: Base-Base interactions energy: -406.221 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.001 local terms energy: -168.622148 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -49.776 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: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -570.272905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771972 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -162.626088 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.950 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: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -557.060465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.060465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470294 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.293 local terms energy: -153.025653 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.185 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -547.211005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.211005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479113 (E_RNA) where: Base-Base interactions energy: -400.306 where: short stacking energy: -155.179 Base-Backbone interact. energy: -0.002 local terms energy: -147.170584 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -540.307206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.279342 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.239 local terms energy: -147.943262 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -539.003701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134738 (E_RNA) where: Base-Base interactions energy: -394.530 where: short stacking energy: -146.277 Base-Backbone interact. energy: -0.005 local terms energy: -144.672792 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -529.136018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562424 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.001 local terms energy: -148.452978 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -525.875073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.875073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.467013 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.252 local terms energy: -142.397725 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -47.566 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: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -455.972852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.972852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457038 (E_RNA) where: Base-Base interactions energy: -339.786 where: short stacking energy: -119.746 Base-Backbone interact. energy: -1.047 local terms energy: -117.624200 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -332.769235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.769235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.623472 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -72.770 Base-Backbone interact. energy: -0.478 local terms energy: -110.608302 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 12.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -572.044123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.198442 (E_RNA) where: Base-Base interactions energy: -409.646 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.000 local terms energy: -162.552014 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.330 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: 419 Temperature: 0.950000 Total energy: -563.894763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031283 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.105809 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.559 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -566.303368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699179 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.173 local terms energy: -156.226676 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.470 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: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.386868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.585962 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.008 local terms energy: -156.666776 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -51.243 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: 419 Temperature: 1.100000 Total energy: -535.016584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.016584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.262635 (E_RNA) where: Base-Base interactions energy: -395.949 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.015 local terms energy: -139.298369 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -47.398 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: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -537.738975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.738975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995316 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -141.790 Base-Backbone interact. energy: -0.022 local terms energy: -144.047523 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.757 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -534.880372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.880372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203051 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.004 local terms energy: -139.842136 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -520.475000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650335 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.021 local terms energy: -136.728904 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -460.138272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.138272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.852374 (E_RNA) where: Base-Base interactions energy: -351.428 where: short stacking energy: -118.757 Base-Backbone interact. energy: 1.151 local terms energy: -114.575049 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -338.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.080174 (E_RNA) where: Base-Base interactions energy: -256.749 where: short stacking energy: -84.013 Base-Backbone interact. energy: -1.734 local terms energy: -100.597006 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 20.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -576.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.017088 (E_RNA) where: Base-Base interactions energy: -414.162 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.000 local terms energy: -164.503656 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -562.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930561 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -156.813 Base-Backbone interact. energy: -0.001 local terms energy: -151.867901 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -565.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.287445 (E_RNA) where: Base-Base interactions energy: -410.922 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.165 local terms energy: -155.200184 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -49.136 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -557.895514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.895514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344297 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.282 local terms energy: -158.148622 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -542.545625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.640655 (E_RNA) where: Base-Base interactions energy: -398.941 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.022 local terms energy: -144.516330 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -523.982033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.824248 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.215 local terms energy: -144.875721 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -44.567 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -525.839246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.996982 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -144.243 Base-Backbone interact. energy: -0.417 local terms energy: -142.508637 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -526.537996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.537996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.817966 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.042 local terms energy: -132.379578 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -48.794 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -458.140948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.140948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.501828 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -112.664 Base-Backbone interact. energy: 0.294 local terms energy: -122.405595 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -324.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.608681 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -79.987 Base-Backbone interact. energy: 0.567 local terms energy: -95.997142 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 15.742 (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: 421 Temperature: 0.900000 Total energy: -572.906773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.906773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.161593 (E_RNA) where: Base-Base interactions energy: -411.183 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.001 local terms energy: -163.994941 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -569.700582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956064 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -164.341610 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -565.618541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.807916 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -158.240 Base-Backbone interact. energy: -0.002 local terms energy: -155.719502 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -547.104215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.104215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467352 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.003 local terms energy: -148.045912 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -49.334 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -560.560745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685061 (E_RNA) where: Base-Base interactions energy: -403.082 where: short stacking energy: -153.867 Base-Backbone interact. energy: -0.595 local terms energy: -157.041748 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -525.013502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.013502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.740077 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -146.660 Base-Backbone interact. energy: -0.365 local terms energy: -145.167498 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -47.359 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: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -519.081999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.454879 (E_RNA) where: Base-Base interactions energy: -383.977 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.049 local terms energy: -135.428382 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -45.681 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -522.232398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062432 (E_RNA) where: Base-Base interactions energy: -379.305 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.004 local terms energy: -143.753004 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -47.545 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: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -476.208122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.208122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.330791 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -123.738 Base-Backbone interact. energy: -0.541 local terms energy: -127.840360 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -300.383770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.383770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.364809 (E_RNA) where: Base-Base interactions energy: -215.156 where: short stacking energy: -75.810 Base-Backbone interact. energy: -0.133 local terms energy: -93.076383 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -578.377854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782170 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.002 local terms energy: -161.326662 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.416 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -559.896481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008924 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.002 local terms energy: -152.466909 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -563.415326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619824 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -142.881246 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -47.823 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: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -552.781940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938109 (E_RNA) where: Base-Base interactions energy: -396.385 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.002 local terms energy: -156.551845 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -47.372 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -521.028978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.028978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.262225 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.004 local terms energy: -134.929472 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -550.664292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.664292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978871 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.281 local terms energy: -154.515915 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -523.320449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.320449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577699 (E_RNA) where: Base-Base interactions energy: -390.876 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.017 local terms energy: -132.685127 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -498.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.578707 (E_RNA) where: Base-Base interactions energy: -363.000 where: short stacking energy: -137.159 Base-Backbone interact. energy: -0.002 local terms energy: -137.577019 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -46.490 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: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -450.996131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.996131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.898959 (E_RNA) where: Base-Base interactions energy: -340.334 where: short stacking energy: -129.450 Base-Backbone interact. energy: 2.423 local terms energy: -115.987283 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -281.319407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.319407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.993463 (E_RNA) where: Base-Base interactions energy: -192.149 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.292 local terms energy: -103.626047 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 14.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -574.602999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713483 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.707125 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -50.473 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: 423 Temperature: 0.950000 Total energy: -568.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632735 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.280 local terms energy: -163.527486 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -555.659527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368141 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.000 local terms energy: -163.696581 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -535.323214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.323214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137483 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -154.731 Base-Backbone interact. energy: -0.242 local terms energy: -144.418115 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -535.816282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.008523 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -147.197 Base-Backbone interact. energy: -0.043 local terms energy: -150.283272 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -543.972305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.972305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754612 (E_RNA) where: Base-Base interactions energy: -386.767 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.289 local terms energy: -159.715522 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -529.720847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.041997 (E_RNA) where: Base-Base interactions energy: -386.521 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.721 local terms energy: -142.800053 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.648 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -521.885657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.885657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.564486 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.026 local terms energy: -144.628139 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -462.978249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.293779 (E_RNA) where: Base-Base interactions energy: -339.604 where: short stacking energy: -118.275 Base-Backbone interact. energy: 1.423 local terms energy: -126.143398 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -290.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.484294 (E_RNA) where: Base-Base interactions energy: -205.273 where: short stacking energy: -77.094 Base-Backbone interact. energy: -0.281 local terms energy: -102.930211 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 17.690 (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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -574.649642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716666 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.218 local terms energy: -158.609285 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.360 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -571.570168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.570168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783307 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.814 local terms energy: -160.884594 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -557.207154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.207154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.706638 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.004 local terms energy: -155.871766 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -548.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478557 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.197 local terms energy: -152.211001 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -46.756 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -544.672257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066078 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.002 local terms energy: -146.884016 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -47.771 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: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -538.786580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.246161 (E_RNA) where: Base-Base interactions energy: -403.390 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.166 local terms energy: -135.690863 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.726 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: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -541.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.289072 (E_RNA) where: Base-Base interactions energy: -396.140 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.001 local terms energy: -145.148031 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -503.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.203991 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.001 local terms energy: -134.014953 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -49.385 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -467.556613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.556613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.874592 (E_RNA) where: Base-Base interactions energy: -346.420 where: short stacking energy: -122.263 Base-Backbone interact. energy: 1.010 local terms energy: -124.464732 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -304.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.576573 (E_RNA) where: Base-Base interactions energy: -220.529 where: short stacking energy: -72.570 Base-Backbone interact. energy: -0.123 local terms energy: -95.651489 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -577.766470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139998 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.000 local terms energy: -167.067812 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -559.613907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.613907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926460 (E_RNA) where: Base-Base interactions energy: -406.291 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.021 local terms energy: -153.614532 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.386 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -559.244207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780162 (E_RNA) where: Base-Base interactions energy: -399.895 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.001 local terms energy: -159.884056 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -558.373380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.373380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697376 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.211 local terms energy: -155.255348 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.378 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: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -538.695536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.120500 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -147.748 Base-Backbone interact. energy: -0.124 local terms energy: -142.806367 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.605 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -533.185800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.185800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.494302 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.011 local terms energy: -138.921511 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -538.333627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.333627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.943194 (E_RNA) where: Base-Base interactions energy: -392.186 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.004 local terms energy: -146.753465 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.694 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -519.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473714 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -144.565 Base-Backbone interact. energy: -0.008 local terms energy: -136.595243 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -46.610 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -445.225598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.225598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.698477 (E_RNA) where: Base-Base interactions energy: -325.831 where: short stacking energy: -111.228 Base-Backbone interact. energy: 1.574 local terms energy: -126.441897 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 5.473 (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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -261.656001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.656001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.252324 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -64.232 Base-Backbone interact. energy: -1.466 local terms energy: -97.648713 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 19.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -572.554485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.853207 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -164.767 Base-Backbone interact. energy: 0.119 local terms energy: -154.265528 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.297 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -565.352867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.352867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.677280 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.166 local terms energy: -161.031281 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.778 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -555.927519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.312902 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.123 local terms energy: -163.975349 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -555.929076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.929076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.284713 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.005 local terms energy: -156.201702 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -530.020938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.020938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.230801 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.003 local terms energy: -145.040049 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -538.936488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.936488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.015415 (E_RNA) where: Base-Base interactions energy: -400.532 where: short stacking energy: -151.372 Base-Backbone interact. energy: -0.001 local terms energy: -138.482048 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -45.747 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -534.170400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.170400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322068 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.011 local terms energy: -138.409772 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -525.842063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.842063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.130148 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.004 local terms energy: -143.810150 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -443.097264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.097264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.907247 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -119.798 Base-Backbone interact. energy: -1.589 local terms energy: -129.764846 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -296.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.017068 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.273 local terms energy: -95.297693 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 12.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -567.368184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816842 (E_RNA) where: Base-Base interactions energy: -407.237 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.009 local terms energy: -160.570665 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -567.809103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.809103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.889053 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.412 local terms energy: -157.494242 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -567.934275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.934275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407768 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.001 local terms energy: -158.621455 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.134 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -575.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.461045 (E_RNA) where: Base-Base interactions energy: -407.756 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.001 local terms energy: -167.704650 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.364 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -537.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.400487 (E_RNA) where: Base-Base interactions energy: -388.082 where: short stacking energy: -141.756 Base-Backbone interact. energy: -0.002 local terms energy: -150.317348 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.655 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: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -540.303041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.091409 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.000 local terms energy: -148.858541 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -538.607710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445288 (E_RNA) where: Base-Base interactions energy: -383.806 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.000 local terms energy: -155.638822 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -521.980077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.980077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.382485 (E_RNA) where: Base-Base interactions energy: -379.599 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.008 local terms energy: -142.775239 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.058 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: 427 Temperature: 1.300000 Total energy: -429.182283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.182283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.659066 (E_RNA) where: Base-Base interactions energy: -325.797 where: short stacking energy: -111.538 Base-Backbone interact. energy: 0.957 local terms energy: -107.820051 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 3.477 (S_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: 427 Temperature: 1.350000 Total energy: -311.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.582859 (E_RNA) where: Base-Base interactions energy: -238.485 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.132 local terms energy: -89.965790 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 17.265 (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: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -580.732601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.732601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100261 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.003 local terms energy: -160.716313 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.832 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -561.580919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830709 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -160.678 Base-Backbone interact. energy: 0.089 local terms energy: -153.902169 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -564.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.832232 (E_RNA) where: Base-Base interactions energy: -406.955 where: short stacking energy: -153.566 Base-Backbone interact. energy: -0.001 local terms energy: -157.876474 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -571.901526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.901526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068413 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.000 local terms energy: -162.575651 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -545.902937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390158 (E_RNA) where: Base-Base interactions energy: -395.035 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.282 local terms energy: -151.073527 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -46.817 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -522.321691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.321691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007011 (E_RNA) where: Base-Base interactions energy: -390.087 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.004 local terms energy: -132.916030 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -48.885 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -535.868157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.496089 (E_RNA) where: Base-Base interactions energy: -392.015 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.012 local terms energy: -144.469396 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -47.119 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: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -524.493207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.493207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671488 (E_RNA) where: Base-Base interactions energy: -389.522 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.003 local terms energy: -136.146247 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -50.063 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -419.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815713 (E_RNA) where: Base-Base interactions energy: -321.597 where: short stacking energy: -110.217 Base-Backbone interact. energy: 6.707 local terms energy: -109.925206 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 5.409 (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: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -341.843227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.843227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335763 (E_RNA) where: Base-Base interactions energy: -249.215 where: short stacking energy: -80.406 Base-Backbone interact. energy: 1.523 local terms energy: -103.782375 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -570.957203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.957203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.401483 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.042 local terms energy: -153.688303 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -570.414507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.534014 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.005 local terms energy: -159.514404 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -560.051306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.051306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637114 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.435838 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -553.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.427894 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.001 local terms energy: -149.802857 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.733 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: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -549.056448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.056448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453211 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -151.354 Base-Backbone interact. energy: -0.042 local terms energy: -157.494750 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -538.540911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.977936 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.002 local terms energy: -135.314862 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -47.637 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: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -518.799926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.799926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.889458 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.003 local terms energy: -127.991495 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.531 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -528.204922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.204922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.870956 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.014 local terms energy: -139.954505 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -437.459305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.535678 (E_RNA) where: Base-Base interactions energy: -331.988 where: short stacking energy: -112.831 Base-Backbone interact. energy: 0.008 local terms energy: -107.555426 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -318.996192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.996192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.318367 (E_RNA) where: Base-Base interactions energy: -231.914 where: short stacking energy: -75.945 Base-Backbone interact. energy: 0.685 local terms energy: -101.088972 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 13.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -573.245349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474925 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.001 local terms energy: -163.910816 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.493 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -570.793829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.793829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959205 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -155.766 Base-Backbone interact. energy: -0.014 local terms energy: -154.430676 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.152 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -563.333292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.784936 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -151.835 Base-Backbone interact. energy: -0.000 local terms energy: -165.425782 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -50.361 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: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -555.894028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.361438 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.003 local terms energy: -157.274743 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -51.193 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -547.928661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072005 (E_RNA) where: Base-Base interactions energy: -399.790 where: short stacking energy: -154.004 Base-Backbone interact. energy: -0.000 local terms energy: -148.282025 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -540.224900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.224900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737773 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.001 local terms energy: -143.163319 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -532.854256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232400 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -148.491 Base-Backbone interact. energy: -0.004 local terms energy: -145.105301 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -525.444122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191310 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.007 local terms energy: -139.168728 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -48.973 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: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -441.843034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.843034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042646 (E_RNA) where: Base-Base interactions energy: -321.569 where: short stacking energy: -114.554 Base-Backbone interact. energy: -1.374 local terms energy: -123.100134 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -300.470007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.470007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317255 (E_RNA) where: Base-Base interactions energy: -209.109 where: short stacking energy: -77.673 Base-Backbone interact. energy: -3.527 local terms energy: -109.681271 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 21.847 (S_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: 431 Temperature: 0.900000 Total energy: -580.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.912470 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.004 local terms energy: -173.052203 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -47.789 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: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -567.654701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587593 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.000 local terms energy: -166.035626 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.754 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -566.622902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.622902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204451 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.008 local terms energy: -165.208512 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.850 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: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -545.493862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754819 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.141 local terms energy: -154.493040 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.009 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -545.673056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781779 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.002 local terms energy: -148.438536 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -551.317521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.317521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544501 (E_RNA) where: Base-Base interactions energy: -395.062 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.001 local terms energy: -156.481652 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.909 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.998532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.998532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.370825 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -141.176 Base-Backbone interact. energy: -0.001 local terms energy: -138.975622 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -46.597 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -519.405197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335421 (E_RNA) where: Base-Base interactions energy: -367.309 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.001 local terms energy: -153.025912 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -50.766 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: 431 Temperature: 1.300000 Total energy: -441.539187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.539187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.896296 (E_RNA) where: Base-Base interactions energy: -321.601 where: short stacking energy: -109.039 Base-Backbone interact. energy: -1.959 local terms energy: -124.336575 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 6.357 (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: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -312.826445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.826445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.210019 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -79.132 Base-Backbone interact. energy: 5.860 local terms energy: -92.534699 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -571.452669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.452669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.883252 (E_RNA) where: Base-Base interactions energy: -412.589 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.293368 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -567.979210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196956 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.003 local terms energy: -156.940349 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -561.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392493 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.017 local terms energy: -155.258095 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -549.446213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.446213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623974 (E_RNA) where: Base-Base interactions energy: -399.799 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.094 local terms energy: -149.730805 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.287 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -551.729202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219203 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.010 local terms energy: -159.181408 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -533.486105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.486105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.155514 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.002 local terms energy: -143.110496 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -530.557699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914941 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.051 local terms energy: -146.760999 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -45.658 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -523.629082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.629082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.474192 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -140.859 Base-Backbone interact. energy: -0.002 local terms energy: -138.977035 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -456.510030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.536929 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -112.046 Base-Backbone interact. energy: -1.494 local terms energy: -128.178287 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -365.371617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.514768 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.044 local terms energy: -103.543967 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -21.263 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: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -587.029458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030267 (E_RNA) where: Base-Base interactions energy: -421.030 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.001 local terms energy: -165.999229 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -570.908981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.163111 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.000 local terms energy: -156.947494 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -52.381 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -558.722961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938031 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.004 local terms energy: -152.579558 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.910706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.376201 (E_RNA) where: Base-Base interactions energy: -406.993 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.240 local terms energy: -147.143181 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -47.882 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -542.102721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.492849 (E_RNA) where: Base-Base interactions energy: -399.399 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.007 local terms energy: -143.087258 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -537.605908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.605908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.021259 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.291 local terms energy: -144.662236 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.028 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: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -516.027532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.509396 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -140.862 Base-Backbone interact. energy: -0.001 local terms energy: -139.529787 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -449.627189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.627189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.494853 (E_RNA) where: Base-Base interactions energy: -327.825 where: short stacking energy: -118.050 Base-Backbone interact. energy: -1.150 local terms energy: -123.519102 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 2.868 (S_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: 433 Temperature: 1.300000 Total energy: -520.101939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.101939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188479 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.167 local terms energy: -138.594166 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -377.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.819308 (E_RNA) where: Base-Base interactions energy: -275.582 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.531 local terms energy: -116.706339 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 15.011 (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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -576.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.126846 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.177 local terms energy: -166.733278 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -573.338996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.338996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513917 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.755 local terms energy: -164.401559 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.740 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -560.813109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.813109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.045658 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.005 local terms energy: -147.484084 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -547.891036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096869 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -151.432 Base-Backbone interact. energy: 1.738 local terms energy: -146.838540 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -551.821340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.221579 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.003 local terms energy: -160.494863 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -51.513 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: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -543.829751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300814 (E_RNA) where: Base-Base interactions energy: -394.862 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.003 local terms energy: -149.436539 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -45.824 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: 7, replica: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -531.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.095730 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -145.315 Base-Backbone interact. energy: -0.003 local terms energy: -149.182309 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -431.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.794755 (E_RNA) where: Base-Base interactions energy: -320.960 where: short stacking energy: -113.969 Base-Backbone interact. energy: 1.467 local terms energy: -117.302667 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -505.933305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.447192 (E_RNA) where: Base-Base interactions energy: -373.235 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.008 local terms energy: -133.204116 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -46.688 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: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -357.998541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.998541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.503368 (E_RNA) where: Base-Base interactions energy: -258.379 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.720 local terms energy: -108.841203 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 9.505 (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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -577.902514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.902514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175832 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.166 local terms energy: -158.070430 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -49.758 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -567.050822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.406688 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.018 local terms energy: -159.239904 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -554.487126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.487126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142051 (E_RNA) where: Base-Base interactions energy: -397.197 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.004 local terms energy: -157.941029 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.615 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: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -552.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.410907 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -148.994 Base-Backbone interact. energy: -0.005 local terms energy: -162.635137 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -548.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792056 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.002 local terms energy: -151.296506 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -538.611221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381700 (E_RNA) where: Base-Base interactions energy: -390.506 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.577 local terms energy: -148.298941 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -538.098046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.284832 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.000 local terms energy: -146.605209 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -47.310 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: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -519.962703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040108 (E_RNA) where: Base-Base interactions energy: -382.222 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.289 local terms energy: -137.528492 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -433.533740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.533740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.306576 (E_RNA) where: Base-Base interactions energy: -311.774 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.692 local terms energy: -125.841044 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 4.773 (S_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: 435 Temperature: 1.350000 Total energy: -344.650776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.650776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.072572 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -92.550 Base-Backbone interact. energy: -1.647 local terms energy: -102.101420 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -23.462 Dist. restrs. and SS energy: 16.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -571.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292592 (E_RNA) where: Base-Base interactions energy: -413.794 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.000 local terms energy: -157.497778 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.775 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -572.395075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.596990 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.122 local terms energy: -160.739910 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.407 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: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -559.153898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337040 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.005 local terms energy: -157.402416 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -540.714357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.329313 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.021 local terms energy: -146.568531 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -558.781319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066112 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.000 local terms energy: -151.608954 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -535.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.767177 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.001 local terms energy: -148.017079 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.574 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -548.298529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.298529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.739796 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.607 local terms energy: -147.658009 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -524.693150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.618180 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.001 local terms energy: -145.011966 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.717 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -445.039750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.039750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.366384 (E_RNA) where: Base-Base interactions energy: -310.768 where: short stacking energy: -123.080 Base-Backbone interact. energy: 0.003 local terms energy: -142.601974 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -358.007188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.150446 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -89.389 Base-Backbone interact. energy: 0.266 local terms energy: -107.583539 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 7.143 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -575.089974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.658515 (E_RNA) where: Base-Base interactions energy: -413.253 where: short stacking energy: -161.749 Base-Backbone interact. energy: -0.001 local terms energy: -162.404531 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.569 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -575.467901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.467901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.922989 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.000 local terms energy: -170.741104 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -50.525 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -563.043317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.043317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.828672 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.222 local terms energy: -163.434108 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -51.126 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: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -559.857064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952211 (E_RNA) where: Base-Base interactions energy: -407.420 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.000 local terms energy: -152.531952 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -539.931555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.225591 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.001 local terms energy: -142.643878 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.936 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -544.152195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.152195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.388243 (E_RNA) where: Base-Base interactions energy: -390.513 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.045 local terms energy: -153.830423 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -52.584 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: 437 Temperature: 1.200000 Total energy: -515.538925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.538925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.503418 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.167 local terms energy: -125.772551 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.964 (S_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: 437 Temperature: 1.250000 Total energy: -530.457937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165218 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.001 local terms energy: -148.623765 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -419.178424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.178424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.244855 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -104.983 Base-Backbone interact. energy: 2.030 local terms energy: -123.289785 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -29.274 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -318.621803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.621803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.674938 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -72.796 Base-Backbone interact. energy: 1.795 local terms energy: -103.616821 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 11.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -569.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.488548 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.014 local terms energy: -172.069446 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -565.618640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.618640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899633 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.001 local terms energy: -151.412932 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -568.386352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.386352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753692 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.001 local terms energy: -160.802097 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.079 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: 438 Temperature: 1.050000 Total energy: -556.629172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.629172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447362 (E_RNA) where: Base-Base interactions energy: -400.733 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.012 local terms energy: -156.702536 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -544.234839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010086 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.010 local terms energy: -153.961797 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.775 (S_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: 438 Temperature: 1.150000 Total energy: -532.074318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.074318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514994 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.004 local terms energy: -141.035111 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -527.192561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.427247 (E_RNA) where: Base-Base interactions energy: -382.789 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.043 local terms energy: -144.595005 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -48.149 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -529.200465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.200465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.744480 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.174 local terms energy: -146.931587 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -425.792428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.792428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.470258 (E_RNA) where: Base-Base interactions energy: -316.925 where: short stacking energy: -113.712 Base-Backbone interact. energy: 0.328 local terms energy: -117.872896 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -334.980921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.980921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.429206 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -78.931 Base-Backbone interact. energy: -0.013 local terms energy: -111.381913 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 13.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -580.185394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320905 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.165 local terms energy: -159.743330 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.442 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -571.244492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.244492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540221 (E_RNA) where: Base-Base interactions energy: -414.797 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.000 local terms energy: -156.743265 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -52.150 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: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -563.046466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.046466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211380 (E_RNA) where: Base-Base interactions energy: -407.010 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.217 local terms energy: -155.985029 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.417125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965523 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.002 local terms energy: -151.080237 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.538 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: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -542.861426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.861426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.920448 (E_RNA) where: Base-Base interactions energy: -399.822 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.004 local terms energy: -143.094630 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -539.315961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.315961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784760 (E_RNA) where: Base-Base interactions energy: -394.887 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.468 local terms energy: -144.428820 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.362957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.730317 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.002 local terms energy: -138.208809 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -46.089 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: 439 Temperature: 1.250000 Total energy: -524.151192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126291 (E_RNA) where: Base-Base interactions energy: -369.158 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.003 local terms energy: -155.965161 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -432.777617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.777617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.861391 (E_RNA) where: Base-Base interactions energy: -329.697 where: short stacking energy: -120.342 Base-Backbone interact. energy: 5.795 local terms energy: -111.959136 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -338.193367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.193367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.926984 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -79.425 Base-Backbone interact. energy: -0.726 local terms energy: -99.037985 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -18.282 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -578.912183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.912183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480567 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.000 local terms energy: -173.173858 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -53.154 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -569.734025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.734025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.836545 (E_RNA) where: Base-Base interactions energy: -407.966 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.012 local terms energy: -161.858691 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.078 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -560.796132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.796132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.258675 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.157 local terms energy: -158.089490 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -559.333572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.333572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.507325 (E_RNA) where: Base-Base interactions energy: -400.353 where: short stacking energy: -146.966 Base-Backbone interact. energy: -0.001 local terms energy: -159.153553 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -560.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988609 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.252 local terms energy: -156.372816 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.723 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.182663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518930 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.167 local terms energy: -157.920049 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.656 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -523.833227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.833227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186315 (E_RNA) where: Base-Base interactions energy: -379.539 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.007 local terms energy: -144.639562 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -516.695042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.695042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.301305 (E_RNA) where: Base-Base interactions energy: -379.965 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.048 local terms energy: -137.288468 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -441.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.645123 (E_RNA) where: Base-Base interactions energy: -333.178 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.521 local terms energy: -109.945646 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 2.391 (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: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -317.404536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.404536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.327706 (E_RNA) where: Base-Base interactions energy: -227.777 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.287 local terms energy: -101.964638 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -574.239105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.320442 (E_RNA) where: Base-Base interactions energy: -416.356 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.156 local terms energy: -157.808225 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -560.920410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.920410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.506407 (E_RNA) where: Base-Base interactions energy: -411.440 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.002 local terms energy: -150.064404 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -52.521 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -562.042733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.340578 (E_RNA) where: Base-Base interactions energy: -403.003 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.042 local terms energy: -159.295515 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.718 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -565.795415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.795415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.212238 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.008 local terms energy: -155.526775 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -551.398930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.398930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.051095 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.001 local terms energy: -161.994893 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.632 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -544.100824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.237333 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.006 local terms energy: -150.021329 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -48.366 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: 441 Temperature: 1.200000 Total energy: -535.934813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.934813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.494711 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -139.443 Base-Backbone interact. energy: -0.004 local terms energy: -155.834039 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -508.560572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.560572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.566129 (E_RNA) where: Base-Base interactions energy: -366.634 where: short stacking energy: -134.422 Base-Backbone interact. energy: -0.009 local terms energy: -142.922623 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -47.446 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: 441 Temperature: 1.300000 Total energy: -455.322374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.322374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964894 (E_RNA) where: Base-Base interactions energy: -346.444 where: short stacking energy: -125.597 Base-Backbone interact. energy: 0.597 local terms energy: -114.117753 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -293.034503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.034503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.082352 (E_RNA) where: Base-Base interactions energy: -212.434 where: short stacking energy: -65.347 Base-Backbone interact. energy: 0.854 local terms energy: -96.558789 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 15.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -569.513228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.513228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776414 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.090 local terms energy: -166.711699 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -46.329 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: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -581.791290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.791290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888472 (E_RNA) where: Base-Base interactions energy: -414.266 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.004 local terms energy: -167.619209 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -50.604 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -562.225931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.225931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.459153 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.011 local terms energy: -156.938375 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.618 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: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -546.171839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.171839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.526353 (E_RNA) where: Base-Base interactions energy: -402.724 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.001 local terms energy: -143.801173 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.859 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: 442 Temperature: 1.100000 Total energy: -548.620027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.220856 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.002 local terms energy: -148.662135 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -52.174 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: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -535.604254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.604254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.700432 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -147.528 Base-Backbone interact. energy: -0.112 local terms energy: -149.383349 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -48.690 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -530.720677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.720677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121901 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -145.356 Base-Backbone interact. energy: -0.004 local terms energy: -143.481979 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -46.000 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: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -532.799138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.799138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107905 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.215 local terms energy: -151.110281 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.840 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: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -459.757909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.757909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484052 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -130.394 Base-Backbone interact. energy: -0.210 local terms energy: -119.192284 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 1.726 (S_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: 442 Temperature: 1.350000 Total energy: -295.886593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.886593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.267995 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -82.840 Base-Backbone interact. energy: 1.209 local terms energy: -108.581657 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 27.381 (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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -576.067083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.067083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292710 (E_RNA) where: Base-Base interactions energy: -412.474 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.000 local terms energy: -163.818768 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -51.278 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -567.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111039 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.005 local terms energy: -167.413444 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -568.429716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.888040 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.010 local terms energy: -165.289708 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.390 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: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -550.620791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968565 (E_RNA) where: Base-Base interactions energy: -400.039 where: short stacking energy: -148.007 Base-Backbone interact. energy: 3.139 local terms energy: -154.068461 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -545.050536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225322 (E_RNA) where: Base-Base interactions energy: -395.578 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.041 local terms energy: -149.606081 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -547.009563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370942 (E_RNA) where: Base-Base interactions energy: -399.301 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.194 local terms energy: -147.875992 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -50.689 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: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -524.020448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.020448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.852545 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.004 local terms energy: -139.164266 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -529.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627125 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -149.024 Base-Backbone interact. energy: 0.551 local terms energy: -145.745066 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -46.497 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: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -451.306703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.227584 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -116.936 Base-Backbone interact. energy: 0.422 local terms energy: -129.403991 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -295.675464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.675464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.493933 (E_RNA) where: Base-Base interactions energy: -223.265 where: short stacking energy: -65.113 Base-Backbone interact. energy: 0.748 local terms energy: -88.976202 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -571.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991572 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -154.789 Base-Backbone interact. energy: 0.500 local terms energy: -164.478775 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -49.703 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: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -573.316766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582422 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.575 local terms energy: -165.893398 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -566.806523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.806523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122502 (E_RNA) where: Base-Base interactions energy: -402.590 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.004 local terms energy: -164.528812 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -51.508 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: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -558.979349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291515 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.043 local terms energy: -155.172323 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.463 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: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -550.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.075489 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.007 local terms energy: -152.322945 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.767015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275345 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.048 local terms energy: -146.004658 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -46.278 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: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -527.407019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.347751 (E_RNA) where: Base-Base interactions energy: -378.318 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.002 local terms energy: -150.027647 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -46.924 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -532.605897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.605897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.409899 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -149.941 Base-Backbone interact. energy: -0.003 local terms energy: -143.963347 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -471.639685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.639685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.074009 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -123.829 Base-Backbone interact. energy: 0.573 local terms energy: -119.773812 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -306.754782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.754782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.399882 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -73.884 Base-Backbone interact. energy: 0.841 local terms energy: -96.281425 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -573.589903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.910933 (E_RNA) where: Base-Base interactions energy: -404.424 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.042 local terms energy: -169.445346 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -50.501 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -573.368480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.368480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.481563 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.003 local terms energy: -160.942588 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -49.545 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792810 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.007 local terms energy: -163.791315 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -549.552637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756720 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.009 local terms energy: -151.292209 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.157 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -535.901406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.901406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.031037 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.001 local terms energy: -153.407282 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -537.898163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.441442 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.004 local terms energy: -152.215482 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -47.701 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -529.736137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.736137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460463 (E_RNA) where: Base-Base interactions energy: -389.253 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.069 local terms energy: -141.139312 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -528.519383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.519383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.135354 (E_RNA) where: Base-Base interactions energy: -387.643 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.240 local terms energy: -141.252203 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -464.174451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.920658 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -126.132 Base-Backbone interact. energy: 0.807 local terms energy: -119.564171 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -313.841603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.841603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.872260 (E_RNA) where: Base-Base interactions energy: -226.040 where: short stacking energy: -71.608 Base-Backbone interact. energy: 1.493 local terms energy: -101.325384 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -566.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881994 (E_RNA) where: Base-Base interactions energy: -399.703 where: short stacking energy: -152.257 Base-Backbone interact. energy: 0.295 local terms energy: -167.474278 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -565.901767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.901767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.434581 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.002 local terms energy: -167.400041 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -558.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.177134 (E_RNA) where: Base-Base interactions energy: -397.348 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.016 local terms energy: -161.812950 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -553.001092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335572 (E_RNA) where: Base-Base interactions energy: -403.748 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.048 local terms energy: -149.539921 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -550.401265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.401265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.688129 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -155.798 Base-Backbone interact. energy: -0.001 local terms energy: -152.706744 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -50.715 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -530.275396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.275396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.908993 (E_RNA) where: Base-Base interactions energy: -387.547 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.002 local terms energy: -143.360327 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -44.497 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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -529.474935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.474935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.599627 (E_RNA) where: Base-Base interactions energy: -398.717 where: short stacking energy: -148.946 Base-Backbone interact. energy: -0.003 local terms energy: -130.879483 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -518.061732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.061732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636318 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -144.159 Base-Backbone interact. energy: -0.001 local terms energy: -135.764604 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -50.515 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -463.874631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.874631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.226437 (E_RNA) where: Base-Base interactions energy: -335.081 where: short stacking energy: -115.780 Base-Backbone interact. energy: 0.182 local terms energy: -130.327896 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -333.537367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.537367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.949163 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.006 local terms energy: -114.015779 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -572.109053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.341689 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -153.655165 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.741 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -576.018739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159508 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.331662 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -551.648766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.648766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771445 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.131 local terms energy: -155.988411 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -546.168326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.437518 (E_RNA) where: Base-Base interactions energy: -397.296 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.004 local terms energy: -149.137342 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -546.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335588 (E_RNA) where: Base-Base interactions energy: -395.576 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.007 local terms energy: -150.752974 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -533.036625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.036625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982431 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.019 local terms energy: -145.868723 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -522.756954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.185560 (E_RNA) where: Base-Base interactions energy: -388.844 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.042 local terms energy: -135.917934 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -457.686087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.686087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.032897 (E_RNA) where: Base-Base interactions energy: -331.011 where: short stacking energy: -113.268 Base-Backbone interact. energy: -1.442 local terms energy: -128.580386 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -497.811775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.205782 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.002 local terms energy: -134.594491 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 1.394 (S_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: 447 Temperature: 1.350000 Total energy: -286.832717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.832717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.208948 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -77.873 Base-Backbone interact. energy: -1.064 local terms energy: -109.366672 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 19.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -583.827342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.974239 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.783785 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.794 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -563.588931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.588931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897148 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.002 local terms energy: -156.428274 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.345 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -559.763147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.763147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612036 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.006 local terms energy: -155.859572 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -550.250071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.250071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567687 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.014 local terms energy: -155.908632 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -553.603982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743767 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.001 local terms energy: -153.948001 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -551.455034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586121 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.157 local terms energy: -144.992644 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -526.710258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.190598 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.002 local terms energy: -146.045164 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -47.247 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -447.816949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.816949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.863856 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -118.118 Base-Backbone interact. energy: 2.569 local terms energy: -122.568009 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -521.918562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.918562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.329690 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.001 local terms energy: -143.699366 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.643 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -296.242307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.242307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.730499 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -62.175 Base-Backbone interact. energy: -0.137 local terms energy: -105.379250 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -575.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706236 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.003 local terms energy: -164.716796 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -52.206 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -566.067739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.067739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577408 (E_RNA) where: Base-Base interactions energy: -393.600 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.020 local terms energy: -172.957606 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.337 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -559.383529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.776651 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.124 local terms energy: -159.042031 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.959 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -551.558783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672826 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.241 local terms energy: -153.232356 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.873 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -552.799031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.183858 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.295 local terms energy: -148.235239 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -48.712 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -543.647619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859721 (E_RNA) where: Base-Base interactions energy: -396.538 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.001 local terms energy: -147.320928 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -539.633426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937773 (E_RNA) where: Base-Base interactions energy: -386.773 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.003 local terms energy: -153.161173 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -516.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.140528 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -144.036 Base-Backbone interact. energy: -0.001 local terms energy: -133.377531 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -477.707946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.707946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.432989 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -127.339 Base-Backbone interact. energy: -1.057 local terms energy: -114.935671 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -310.821455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.821455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.768232 (E_RNA) where: Base-Base interactions energy: -233.541 where: short stacking energy: -74.063 Base-Backbone interact. energy: 2.809 local terms energy: -96.017458 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 11.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -573.955295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.219494 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.686104 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.395 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: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -573.308384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.308384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.742163 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.000 local terms energy: -172.321906 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.822 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: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -567.043889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.043889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.317791 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.000 local terms energy: -163.087589 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.274 (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: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -558.787907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.133037 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.242 local terms energy: -156.965219 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -51.046 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -557.456321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.456321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.798119 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.727745 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -547.720273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.414380 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -152.592 Base-Backbone interact. energy: -0.015 local terms energy: -159.771447 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -534.681444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.681444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.169913 (E_RNA) where: Base-Base interactions energy: -394.453 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.002 local terms energy: -140.715671 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.613 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -518.988709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.988709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.999940 (E_RNA) where: Base-Base interactions energy: -381.427 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.536 local terms energy: -138.198104 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -464.042453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.042453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.867106 (E_RNA) where: Base-Base interactions energy: -342.017 where: short stacking energy: -127.097 Base-Backbone interact. energy: -0.917 local terms energy: -124.933285 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -307.155593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.155593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889968 (E_RNA) where: Base-Base interactions energy: -216.586 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.394 local terms energy: -100.909522 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 10.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -573.670443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.670443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119305 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.002 local terms energy: -159.178329 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -567.986101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.986101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234996 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -158.423 Base-Backbone interact. energy: -0.009 local terms energy: -163.471834 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -570.878275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.571408 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.001 local terms energy: -169.476186 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.955 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -553.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363916 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.009 local terms energy: -161.662909 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -546.163159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750756 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.005 local terms energy: -149.354204 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.342 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -534.657314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.657314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769551 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.299 local terms energy: -140.699966 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -49.922 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: 451 Temperature: 1.200000 Total energy: -540.573636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.956800 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.219 local terms energy: -149.616450 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -51.042 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -528.752660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.752660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.192849 (E_RNA) where: Base-Base interactions energy: -375.361 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.004 local terms energy: -153.827812 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -457.398240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.398240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.703057 (E_RNA) where: Base-Base interactions energy: -326.926 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.339 local terms energy: -132.438446 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -36.401 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -347.345529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.345529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.887915 (E_RNA) where: Base-Base interactions energy: -252.947 where: short stacking energy: -83.674 Base-Backbone interact. energy: 0.498 local terms energy: -103.438740 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 8.542 (S_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: 452 Temperature: 0.900000 Total energy: -579.939032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.939032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.046401 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.003 local terms energy: -167.548502 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.610 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: 452 Temperature: 0.950000 Total energy: -565.784289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.784289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.294052 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.042 local terms energy: -165.717613 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -51.753 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -569.712663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.712663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956447 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.001 local terms energy: -155.953514 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -48.590 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: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -553.036339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.036339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.218691 (E_RNA) where: Base-Base interactions energy: -398.503 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.009 local terms energy: -154.706622 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.966 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: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -552.785715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.785715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.083368 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.168 local terms energy: -148.189659 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -533.641583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928684 (E_RNA) where: Base-Base interactions energy: -385.364 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.206 local terms energy: -148.357974 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -538.006528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386687 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.004 local terms energy: -136.490213 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -52.467 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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -526.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.791814 (E_RNA) where: Base-Base interactions energy: -391.903 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.042 local terms energy: -134.899901 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -464.269360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810332 (E_RNA) where: Base-Base interactions energy: -349.670 where: short stacking energy: -128.052 Base-Backbone interact. energy: 0.206 local terms energy: -121.346865 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -357.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.894040 (E_RNA) where: Base-Base interactions energy: -266.660 where: short stacking energy: -84.099 Base-Backbone interact. energy: 0.051 local terms energy: -100.285836 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 9.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -577.027590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.027590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442182 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.002 local terms energy: -162.101558 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -570.812511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948713 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.002 local terms energy: -165.397910 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.734 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -569.922847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.050924 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.002 local terms energy: -158.374348 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.039 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: 453 Temperature: 1.050000 Total energy: -543.296454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.296454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665626 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.001 local terms energy: -151.111736 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -539.668115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.622396 (E_RNA) where: Base-Base interactions energy: -390.006 where: short stacking energy: -154.499 Base-Backbone interact. energy: -0.008 local terms energy: -150.608779 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -536.665879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919291 (E_RNA) where: Base-Base interactions energy: -389.497 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.000 local terms energy: -147.421529 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -532.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193849 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.001 local terms energy: -145.646568 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.185 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: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -531.006774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332373 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -147.630 Base-Backbone interact. energy: -0.006 local terms energy: -149.908591 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -468.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585762 (E_RNA) where: Base-Base interactions energy: -339.612 where: short stacking energy: -128.182 Base-Backbone interact. energy: -0.935 local terms energy: -130.038813 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -337.085870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.085870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932589 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -89.221 Base-Backbone interact. energy: 0.384 local terms energy: -105.381663 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 10.847 (S_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: 454 Temperature: 0.900000 Total energy: -571.548931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.548931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.983777 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.043 local terms energy: -170.169797 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -52.009 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -571.425991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.651305 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.002 local terms energy: -161.723645 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.435 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -564.838685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149109 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -151.264018 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.086 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -560.067168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353022 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.001 local terms energy: -158.157712 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.824 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.778279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.778279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.723421 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.003 local terms energy: -144.725618 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.496 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: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -530.669806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910157 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.005 local terms energy: -146.837280 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -535.363350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761134 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.005 local terms energy: -153.351174 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -542.295923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608772 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.003 local terms energy: -155.809798 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -463.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.313725 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.610 local terms energy: -127.033571 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -369.396614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.396614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465565 (E_RNA) where: Base-Base interactions energy: -280.580 where: short stacking energy: -95.919 Base-Backbone interact. energy: 2.205 local terms energy: -99.091006 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -576.192349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602065 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.011 local terms energy: -165.359749 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -568.358979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.358979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.572929 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -153.728 Base-Backbone interact. energy: 0.397 local terms energy: -163.161780 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -542.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.620494 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.005 local terms energy: -134.881157 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -556.891312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.891312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.086749 (E_RNA) where: Base-Base interactions energy: -402.753 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.003 local terms energy: -154.331285 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -47.399 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -550.914456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.588944 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.005 local terms energy: -147.963258 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.552 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -532.020334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.020334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997890 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.496 local terms energy: -146.337587 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -534.205323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.205323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677887 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -148.751 Base-Backbone interact. energy: -0.053 local terms energy: -142.204228 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.331 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -536.046810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.046810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.554218 (E_RNA) where: Base-Base interactions energy: -386.823 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.002 local terms energy: -149.729245 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.586 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -450.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.606467 (E_RNA) where: Base-Base interactions energy: -324.669 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.112 local terms energy: -130.212624 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -371.357121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149383 (E_RNA) where: Base-Base interactions energy: -272.958 where: short stacking energy: -104.600 Base-Backbone interact. energy: -1.153 local terms energy: -107.038124 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 9.792 (S_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: 456 Temperature: 0.900000 Total energy: -567.117539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319127 (E_RNA) where: Base-Base interactions energy: -404.157 where: short stacking energy: -153.609 Base-Backbone interact. energy: -0.077 local terms energy: -163.085328 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -50.145 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: 456 Temperature: 0.950000 Total energy: -577.112553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.545819 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.001 local terms energy: -168.947245 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.547 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: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -555.948090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065710 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.002 local terms energy: -149.949552 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -559.162202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.717533 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.281 local terms energy: -161.155459 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.658 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -549.935069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560567 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.285 local terms energy: -152.438122 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -548.037625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.144557 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.157 local terms energy: -142.601898 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -539.317172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606720 (E_RNA) where: Base-Base interactions energy: -385.756 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.001 local terms energy: -153.850140 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.492 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: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -528.830960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.830960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407171 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.307 local terms energy: -137.804528 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.827 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -386.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209954 (E_RNA) where: Base-Base interactions energy: -278.381 where: short stacking energy: -81.244 Base-Backbone interact. energy: 0.362 local terms energy: -115.191500 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 6.965 (S_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: 456 Temperature: 1.350000 Total energy: -439.018347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.018347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.879535 (E_RNA) where: Base-Base interactions energy: -322.587 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.336 local terms energy: -120.956572 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 4.861 (S_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: 457 Temperature: 0.900000 Total energy: -574.769473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.769473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049821 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.001 local terms energy: -160.511520 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -52.074 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -553.691945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.691945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.179590 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.002 local terms energy: -152.189889 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -574.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047404 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.000 local terms energy: -162.302662 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -559.953031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.953031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332528 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -156.245 Base-Backbone interact. energy: -0.007 local terms energy: -158.222029 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.363 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: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -562.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936077 (E_RNA) where: Base-Base interactions energy: -398.547 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.166 local terms energy: -164.222915 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -546.494796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.494796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.017203 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.004 local terms energy: -153.761082 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -52.348 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: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -528.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793767 (E_RNA) where: Base-Base interactions energy: -386.615 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.005 local terms energy: -142.173419 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -47.107 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -531.539058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.539058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.729191 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.018 local terms energy: -151.959433 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -394.230907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.230907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.909737 (E_RNA) where: Base-Base interactions energy: -270.162 where: short stacking energy: -95.309 Base-Backbone interact. energy: -0.586 local terms energy: -135.161401 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 11.679 (S_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: 457 Temperature: 1.350000 Total energy: -447.847066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.847066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.688079 (E_RNA) where: Base-Base interactions energy: -322.006 where: short stacking energy: -111.942 Base-Backbone interact. energy: -0.479 local terms energy: -130.202257 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 4.841 (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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -576.790161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.956658 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.000 local terms energy: -162.469890 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -569.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567638 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.577 local terms energy: -157.255313 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -566.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.996531 (E_RNA) where: Base-Base interactions energy: -406.113 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.291 local terms energy: -160.592859 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -558.199572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.199572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445373 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.072071 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -563.756122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.756122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.965511 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.001 local terms energy: -164.314437 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.003 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -545.438205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.438205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.855341 (E_RNA) where: Base-Base interactions energy: -382.011 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.000 local terms energy: -163.844071 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.648 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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -540.028257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.028257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242922 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -150.268 Base-Backbone interact. energy: -0.018 local terms energy: -154.747400 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 1.215 (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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -516.495198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.495198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137453 (E_RNA) where: Base-Base interactions energy: -394.096 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.460 local terms energy: -122.581967 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -45.721 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -462.474860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.474860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.807465 (E_RNA) where: Base-Base interactions energy: -340.632 where: short stacking energy: -118.727 Base-Backbone interact. energy: 0.247 local terms energy: -125.422510 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -350.369027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.369027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.277387 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -82.443 Base-Backbone interact. energy: 2.061 local terms energy: -101.379187 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 10.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -583.290414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903268 (E_RNA) where: Base-Base interactions energy: -412.763 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.000 local terms energy: -171.139475 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -53.099 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: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -571.956783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.956783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.156913 (E_RNA) where: Base-Base interactions energy: -412.065 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.005 local terms energy: -161.624292 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -567.373700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965890 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.219287 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -560.998056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.998056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461872 (E_RNA) where: Base-Base interactions energy: -407.018 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.612 local terms energy: -153.832455 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -553.472275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941338 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.003 local terms energy: -149.381379 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -553.699421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.845958 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.004 local terms energy: -145.509021 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -541.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.869677 (E_RNA) where: Base-Base interactions energy: -392.689 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.592 local terms energy: -148.588430 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -529.169333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.169333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.023441 (E_RNA) where: Base-Base interactions energy: -384.553 where: short stacking energy: -146.729 Base-Backbone interact. energy: -0.046 local terms energy: -145.424129 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.854 (S_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: 459 Temperature: 1.300000 Total energy: -445.881292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.881292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.740099 (E_RNA) where: Base-Base interactions energy: -328.709 where: short stacking energy: -118.355 Base-Backbone interact. energy: 6.377 local terms energy: -133.408653 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -364.861254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.861254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.218637 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -97.399 Base-Backbone interact. energy: -1.236 local terms energy: -110.957273 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -576.017927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.017927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.279519 (E_RNA) where: Base-Base interactions energy: -416.706 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.007 local terms energy: -159.566180 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.527 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: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -569.576836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.576836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648486 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.001 local terms energy: -161.476192 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -557.910468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092727 (E_RNA) where: Base-Base interactions energy: -408.484 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.125 local terms energy: -149.483662 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.364534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467910 (E_RNA) where: Base-Base interactions energy: -409.134 where: short stacking energy: -154.963 Base-Backbone interact. energy: -0.002 local terms energy: -153.332108 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -546.912869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.539628 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.233984 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -529.856600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.856600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.779497 (E_RNA) where: Base-Base interactions energy: -389.814 where: short stacking energy: -144.951 Base-Backbone interact. energy: -0.041 local terms energy: -140.924620 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -542.269051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.269051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357522 (E_RNA) where: Base-Base interactions energy: -393.834 where: short stacking energy: -147.233 Base-Backbone interact. energy: 0.679 local terms energy: -149.202015 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -539.528100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.528100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.855509 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.001 local terms energy: -142.937748 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -462.789004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.789004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.642089 (E_RNA) where: Base-Base interactions energy: -345.124 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.385 local terms energy: -118.133473 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.853 (S_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: 460 Temperature: 1.350000 Total energy: -375.117120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.508621 (E_RNA) where: Base-Base interactions energy: -274.517 where: short stacking energy: -92.191 Base-Backbone interact. energy: 3.900 local terms energy: -110.891773 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -572.088530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.088530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.299552 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.011 local terms energy: -155.260672 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415539 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.002 local terms energy: -159.245799 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.415 (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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -557.514740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.514740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815081 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.001 local terms energy: -149.039407 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -49.791 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: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -556.662000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.662000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228514 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -155.490 Base-Backbone interact. energy: 0.042 local terms energy: -152.661653 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -554.515813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.515813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848671 (E_RNA) where: Base-Base interactions energy: -404.063 where: short stacking energy: -150.918 Base-Backbone interact. energy: -0.002 local terms energy: -154.275242 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -536.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.099239 (E_RNA) where: Base-Base interactions energy: -383.166 where: short stacking energy: -144.628 Base-Backbone interact. energy: 0.234 local terms energy: -154.167292 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -49.161 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -539.789688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843327 (E_RNA) where: Base-Base interactions energy: -391.742 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.054 local terms energy: -148.047510 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -468.755247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.755247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005437 (E_RNA) where: Base-Base interactions energy: -350.049 where: short stacking energy: -125.837 Base-Backbone interact. energy: -1.161 local terms energy: -125.795973 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -507.108998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.287978 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -149.095 Base-Backbone interact. energy: -0.249 local terms energy: -127.158777 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -379.091014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.623270 (E_RNA) where: Base-Base interactions energy: -265.297 where: short stacking energy: -92.378 Base-Backbone interact. energy: -0.213 local terms energy: -118.113684 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -575.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205038 (E_RNA) where: Base-Base interactions energy: -409.833 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.006 local terms energy: -168.028599 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -581.906116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.030923 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.001 local terms energy: -164.010683 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -49.993 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: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -555.535266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.535266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043462 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.026 local terms energy: -160.125693 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.414 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266301 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.001 local terms energy: -151.039618 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -46.936 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -540.984693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.984693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.436425 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.001 local terms energy: -150.171326 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -540.572127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.572127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.802681 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -155.190 Base-Backbone interact. energy: -0.002 local terms energy: -152.723275 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -485.789317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.789317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.940214 (E_RNA) where: Base-Base interactions energy: -350.398 where: short stacking energy: -118.833 Base-Backbone interact. energy: -1.520 local terms energy: -135.022579 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.546 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -523.551570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.551570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.944408 (E_RNA) where: Base-Base interactions energy: -384.858 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.007 local terms energy: -139.149718 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -490.962422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.566784 (E_RNA) where: Base-Base interactions energy: -369.486 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.469 local terms energy: -121.611400 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -39.662 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: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -369.181244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.066539 (E_RNA) where: Base-Base interactions energy: -275.201 where: short stacking energy: -88.428 Base-Backbone interact. energy: 3.206 local terms energy: -100.071402 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -575.928420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118042 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -160.314 Base-Backbone interact. energy: 0.037 local terms energy: -161.920749 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -51.090 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -569.009866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.331841 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.006 local terms energy: -164.289788 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -572.839563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.722361 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.005 local terms energy: -161.848265 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.136 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -555.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.719779 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.002 local terms energy: -152.969765 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.156 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: 463 Temperature: 1.100000 Total energy: -548.336646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.336646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269967 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.003 local terms energy: -153.248831 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.502 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -529.041631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.041631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.723888 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -149.998 Base-Backbone interact. energy: 0.425 local terms energy: -149.786419 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.217 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -500.065744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595041 (E_RNA) where: Base-Base interactions energy: -360.297 where: short stacking energy: -130.542 Base-Backbone interact. energy: -0.088 local terms energy: -143.210018 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -535.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812138 (E_RNA) where: Base-Base interactions energy: -382.436 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.203 local terms energy: -153.173203 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -50.788 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -506.732908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.732908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.205851 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.001 local terms energy: -132.431846 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -46.496 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -342.513084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.898597 (E_RNA) where: Base-Base interactions energy: -244.229 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.233 local terms energy: -111.436475 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 13.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -571.474045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.474045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108804 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.212 local terms energy: -166.147559 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -574.840716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.346785 (E_RNA) where: Base-Base interactions energy: -416.239 where: short stacking energy: -161.588 Base-Backbone interact. energy: -0.000 local terms energy: -159.107354 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -559.274026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.274026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.395914 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.003 local terms energy: -163.731908 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.451 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: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -556.502824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.815880 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.001 local terms energy: -157.724415 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -51.815 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -541.665496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.665496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.103569 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.004 local terms energy: -158.045486 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -530.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.546528 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.017 local terms energy: -136.970089 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.874 (S_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: 464 Temperature: 1.200000 Total energy: -543.889534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.889534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245954 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.009 local terms energy: -148.639964 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -476.596958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.596958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.717177 (E_RNA) where: Base-Base interactions energy: -350.998 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.115 local terms energy: -126.604279 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -513.676445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778930 (E_RNA) where: Base-Base interactions energy: -385.407 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.008 local terms energy: -129.364211 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -345.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.675985 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -85.584 Base-Backbone interact. energy: 1.290 local terms energy: -95.955422 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 9.340 (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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -572.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109724 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.003 local terms energy: -157.107545 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -568.339580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.339580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681912 (E_RNA) where: Base-Base interactions energy: -400.984 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.001 local terms energy: -167.696882 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.634 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -572.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.113326 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.003 local terms energy: -162.077951 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -553.273851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661279 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.005 local terms energy: -149.150930 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 1.387 (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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -551.298956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.298956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.633859 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.015 local terms energy: -156.479403 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -537.988687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.807347 (E_RNA) where: Base-Base interactions energy: -386.153 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.046 local terms energy: -152.609045 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -47.285 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: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -549.842416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.842416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225076 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.130 local terms energy: -145.598314 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -49.976 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: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -529.039969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112727 (E_RNA) where: Base-Base interactions energy: -385.805 where: short stacking energy: -141.559 Base-Backbone interact. energy: -0.006 local terms energy: -143.301307 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -462.825364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.825364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.189420 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -123.889 Base-Backbone interact. energy: 0.319 local terms energy: -122.446661 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 2.364 (S_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: 465 Temperature: 1.350000 Total energy: -322.554743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.554743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.518884 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -85.134 Base-Backbone interact. energy: -0.609 local terms energy: -97.341236 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 14.964 (S_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: 466 Temperature: 0.900000 Total energy: -578.571202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678249 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.003 local terms energy: -166.986706 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -569.482271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811200 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.017 local terms energy: -161.931992 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -569.716270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.716270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061829 (E_RNA) where: Base-Base interactions energy: -400.812 where: short stacking energy: -154.163 Base-Backbone interact. energy: -0.001 local terms energy: -169.248903 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -550.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098237 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -151.491 Base-Backbone interact. energy: -0.003 local terms energy: -156.396844 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -551.097381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.559993 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.001 local terms energy: -150.300037 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.435 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: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -537.925980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466719 (E_RNA) where: Base-Base interactions energy: -391.751 where: short stacking energy: -143.710 Base-Backbone interact. energy: -0.001 local terms energy: -146.714735 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -50.156 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -537.651312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091152 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.000 local terms energy: -147.292218 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -521.760474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.138986 (E_RNA) where: Base-Base interactions energy: -382.473 where: short stacking energy: -139.771 Base-Backbone interact. energy: -0.009 local terms energy: -139.657702 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.951 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -465.896701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.896701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873888 (E_RNA) where: Base-Base interactions energy: -336.427 where: short stacking energy: -129.190 Base-Backbone interact. energy: -0.098 local terms energy: -133.348711 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 3.977 (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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -336.157889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.076511 (E_RNA) where: Base-Base interactions energy: -251.581 where: short stacking energy: -94.354 Base-Backbone interact. energy: 1.157 local terms energy: -108.652897 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 22.919 (S_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: 467 Temperature: 0.900000 Total energy: -570.876564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359483 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.124 local terms energy: -161.853449 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -50.758 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -568.209456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.209456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.393059 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -158.004 Base-Backbone interact. energy: -0.000 local terms energy: -159.289061 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -51.965 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: 467 Temperature: 1.000000 Total energy: -562.100721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361518 (E_RNA) where: Base-Base interactions energy: -412.798 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.003 local terms energy: -152.134918 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -548.653374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.653374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117914 (E_RNA) where: Base-Base interactions energy: -394.934 where: short stacking energy: -149.610 Base-Backbone interact. energy: -0.117 local terms energy: -154.067313 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -48.400 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -549.618597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000868 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.009 local terms energy: -142.715525 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -49.419 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -544.168084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.168084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344016 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.003 local terms energy: -152.541648 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -540.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.427531 (E_RNA) where: Base-Base interactions energy: -388.702 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.018 local terms energy: -151.707401 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.156 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -509.495739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.495739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765705 (E_RNA) where: Base-Base interactions energy: -375.362 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.004 local terms energy: -134.399987 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -459.284067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.284067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637634 (E_RNA) where: Base-Base interactions energy: -332.874 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.339 local terms energy: -129.424309 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 3.354 (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: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -328.657661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.657661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.036955 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -93.192 Base-Backbone interact. energy: 1.389 local terms energy: -97.995221 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 18.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -575.110312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.631401 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -155.572 Base-Backbone interact. energy: -0.000 local terms energy: -166.225930 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -50.057 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -570.822887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.050826 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.263754 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -51.433 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: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -566.844363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.844363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020934 (E_RNA) where: Base-Base interactions energy: -405.449 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.041 local terms energy: -161.530548 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -552.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.927141 (E_RNA) where: Base-Base interactions energy: -399.935 where: short stacking energy: -149.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.285928 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -548.727126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953005 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.002 local terms energy: -151.352237 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.470 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: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -535.790492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.790492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021882 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.002 local terms energy: -131.191317 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.353 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -538.818260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.625903 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.027 local terms energy: -156.980786 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -523.231529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441531 (E_RNA) where: Base-Base interactions energy: -380.716 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.349 local terms energy: -142.376832 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -46.537 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: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -449.794060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.794060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.367787 (E_RNA) where: Base-Base interactions energy: -327.747 where: short stacking energy: -114.798 Base-Backbone interact. energy: -0.893 local terms energy: -124.727350 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 3.574 (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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -298.226580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.226580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.382177 (E_RNA) where: Base-Base interactions energy: -202.519 where: short stacking energy: -89.535 Base-Backbone interact. energy: -0.665 local terms energy: -116.197542 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -584.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938871 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.042 local terms energy: -164.864801 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -51.059 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -573.217410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.567896 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.149188 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -48.809 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: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -567.501865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980283 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -151.496 Base-Backbone interact. energy: -0.000 local terms energy: -171.361035 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -50.502 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -557.641219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.872583 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.006 local terms energy: -160.103941 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -553.735694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.807900 (E_RNA) where: Base-Base interactions energy: -409.834 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.039 local terms energy: -145.059285 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -546.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.688216 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.002 local terms energy: -148.134720 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -49.949 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: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -537.821691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048441 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.652 local terms energy: -145.264200 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -525.455484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.359000 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.001 local terms energy: -137.500259 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.297 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -464.074057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.074057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.967676 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -130.576 Base-Backbone interact. energy: 6.969 local terms energy: -127.558922 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 2.894 (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: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -351.014140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.014140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.643770 (E_RNA) where: Base-Base interactions energy: -260.987 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.395 local terms energy: -100.262269 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 10.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -577.910765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.910765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.335691 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.002 local terms energy: -160.445001 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.665 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: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -575.024839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.462743 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.001 local terms energy: -163.948739 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -51.083 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: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -554.910030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.013978 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -148.465 Base-Backbone interact. energy: -0.395 local terms energy: -159.787205 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -48.196 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -557.742159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150596 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.000 local terms energy: -159.801124 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -556.831178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.831178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037232 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -153.100 Base-Backbone interact. energy: -0.239 local terms energy: -156.650439 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -51.701 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -540.089169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.356415 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.043 local terms energy: -143.950648 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -538.464924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.646866 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.008 local terms energy: -146.521743 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -533.967456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.967456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309505 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.001 local terms energy: -140.229099 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -455.784571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.987188 (E_RNA) where: Base-Base interactions energy: -341.609 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.700 local terms energy: -114.678180 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -385.621366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.621366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.607325 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -101.775 Base-Backbone interact. energy: -1.364 local terms energy: -121.514604 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -30.074 Dist. restrs. and SS energy: 8.986 (S_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: 471 Temperature: 0.900000 Total energy: -580.178216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249055 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.000 local terms energy: -166.988839 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -562.492814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674298 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.002 local terms energy: -152.466910 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -564.788782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418254 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.002 local terms energy: -155.112646 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.857 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -569.099933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346191 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -158.655 Base-Backbone interact. energy: -0.001 local terms energy: -164.757821 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -545.268050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.268050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.712790 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -145.533 Base-Backbone interact. energy: -0.004 local terms energy: -153.724819 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -48.789 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -546.606723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.250915 (E_RNA) where: Base-Base interactions energy: -397.860 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.001 local terms energy: -149.389798 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -49.131 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -536.667877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237376 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.005 local terms energy: -145.664557 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -48.883 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -531.857862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.857862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184794 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.019 local terms energy: -140.055084 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -467.038235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.038235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.460247 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -120.180 Base-Backbone interact. energy: -1.314 local terms energy: -132.461835 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 3.422 (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: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -442.687214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.687214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.602403 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -118.582 Base-Backbone interact. energy: 0.289 local terms energy: -132.411017 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -571.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.708582 (E_RNA) where: Base-Base interactions energy: -411.936 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.173900 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -567.878423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.878423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022498 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -156.352 Base-Backbone interact. energy: 0.027 local terms energy: -159.109105 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -564.416502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620616 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.916772 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -551.947378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626966 (E_RNA) where: Base-Base interactions energy: -403.320 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.002 local terms energy: -149.304896 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.443 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: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -543.395702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.395702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.969233 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.001 local terms energy: -154.012711 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.496 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -539.674820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.674820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911874 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -151.332 Base-Backbone interact. energy: -0.001 local terms energy: -148.083728 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -524.492651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.778248 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.004 local terms energy: -145.156290 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -48.851 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -513.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.958496 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.000 local terms energy: -141.985970 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -443.747741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.747741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014932 (E_RNA) where: Base-Base interactions energy: -317.133 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.139 local terms energy: -132.742191 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -453.025695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.025695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946064 (E_RNA) where: Base-Base interactions energy: -344.558 where: short stacking energy: -121.115 Base-Backbone interact. energy: 3.769 local terms energy: -117.157832 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 4.920 (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: 473 Temperature: 0.900000 Total energy: -566.677104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.677104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702999 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -146.958140 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -563.700071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001141 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.003 local terms energy: -150.244390 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.237 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -566.255971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.680512 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -157.599 Base-Backbone interact. energy: -0.000 local terms energy: -160.888440 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.446 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: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -559.710619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.352671 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.000 local terms energy: -160.479329 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -546.333866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827943 (E_RNA) where: Base-Base interactions energy: -399.710 where: short stacking energy: -155.002 Base-Backbone interact. energy: -0.001 local terms energy: -147.116748 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -50.632 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -533.142276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.604101 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -137.495 Base-Backbone interact. energy: 0.925 local terms energy: -156.157130 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.826 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: 6 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -532.258629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.258629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723787 (E_RNA) where: Base-Base interactions energy: -395.221 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.002 local terms energy: -137.501237 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.110 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -513.493163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091627 (E_RNA) where: Base-Base interactions energy: -375.395 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.197 local terms energy: -138.498822 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -480.459420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.459420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.034357 (E_RNA) where: Base-Base interactions energy: -347.425 where: short stacking energy: -122.448 Base-Backbone interact. energy: 3.126 local terms energy: -136.735385 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -32.883 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: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -438.203057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.792393 (E_RNA) where: Base-Base interactions energy: -314.616 where: short stacking energy: -110.488 Base-Backbone interact. energy: -1.098 local terms energy: -124.077877 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 1.589 (S_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: 474 Temperature: 0.900000 Total energy: -573.421424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800436 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.157 local terms energy: -170.809733 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -52.414 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: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -561.616265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.616265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298205 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -151.436 Base-Backbone interact. energy: -0.022 local terms energy: -156.600530 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.101 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: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -572.618794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943450 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.005 local terms energy: -163.373210 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -51.706 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -550.884469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.264260 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.001 local terms energy: -158.090524 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -557.187806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638483 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.004 local terms energy: -163.073121 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -52.096 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -542.774235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042484 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -148.932 Base-Backbone interact. energy: 0.992 local terms energy: -148.910663 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -543.176739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765744 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.000 local terms energy: -159.630079 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -49.539 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: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -530.277970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.277970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444200 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.002 local terms energy: -132.157247 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -425.396308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.396308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.420572 (E_RNA) where: Base-Base interactions energy: -313.336 where: short stacking energy: -107.235 Base-Backbone interact. energy: 0.650 local terms energy: -114.734575 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.078 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -432.805425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.805425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.902989 (E_RNA) where: Base-Base interactions energy: -333.648 where: short stacking energy: -123.528 Base-Backbone interact. energy: 5.957 local terms energy: -108.211995 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -577.930406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.930406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.274340 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.122 local terms energy: -166.841265 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.697 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: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -562.874018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.874018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969004 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.041 local terms energy: -156.636581 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -554.336897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.398363 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.012 local terms energy: -160.899035 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.339 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: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -547.201871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607848 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.001 local terms energy: -156.793456 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -546.450811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.450811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.475979 (E_RNA) where: Base-Base interactions energy: -403.860 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.039 local terms energy: -142.577423 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -538.711071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.711071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.253773 (E_RNA) where: Base-Base interactions energy: -388.964 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.001 local terms energy: -150.289247 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.989 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: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -526.254349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150855 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.066 local terms energy: -142.302347 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.923 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -509.269931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.269931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.403001 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.001 local terms energy: -144.918135 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 2.133 (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: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -438.031848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.031848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.109644 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.471 local terms energy: -111.538300 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -34.961 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -410.022328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.022328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.052674 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -113.427 Base-Backbone interact. energy: 0.044 local terms energy: -113.563633 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -568.988317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.412868 (E_RNA) where: Base-Base interactions energy: -407.526 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.043 local terms energy: -161.844266 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.767 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -566.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693994 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.042 local terms energy: -148.944951 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.874 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -562.868328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.334420 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.008 local terms energy: -153.576302 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.505 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -549.192461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.391070 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.158 local terms energy: -147.898118 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.587 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -532.140579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.048663 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -147.907 Base-Backbone interact. energy: -0.001 local terms energy: -146.151984 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -539.594987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.594987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803054 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.009 local terms energy: -148.511918 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -544.101884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.436038 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.030 local terms energy: -152.048021 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.278 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -521.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.116484 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.001 local terms energy: -136.106413 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -469.987790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.987790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.842617 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -120.820 Base-Backbone interact. energy: -1.093 local terms energy: -125.512546 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.855 (S_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: 476 Temperature: 1.350000 Total energy: -419.368477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.368477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.382038 (E_RNA) where: Base-Base interactions energy: -308.592 where: short stacking energy: -105.024 Base-Backbone interact. energy: 0.407 local terms energy: -115.197670 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -570.198414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.198414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315129 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.042 local terms energy: -158.079820 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -556.323345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767449 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.005 local terms energy: -158.492420 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -566.214547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.214547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.889925 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.002 local terms energy: -161.517179 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -546.461662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.461662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.266803 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.001 local terms energy: -148.020420 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -540.929922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.929922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871883 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.011 local terms energy: -144.523254 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -537.552293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109172 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -147.764 Base-Backbone interact. energy: -0.833 local terms energy: -146.643710 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -542.722616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.722616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.440397 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.003 local terms energy: -150.905076 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -444.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.148610 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -127.186 Base-Backbone interact. energy: 1.237 local terms energy: -105.021501 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -8.973 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -510.577803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.577803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237967 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.007 local terms energy: -130.863595 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -422.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.635212 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -104.500 Base-Backbone interact. energy: -1.851 local terms energy: -109.912999 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -563.613307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.613307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099390 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.008 local terms energy: -153.681882 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -571.693999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.693999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.849395 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -157.881 Base-Backbone interact. energy: 0.892 local terms energy: -158.326370 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -561.112108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.388612 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.008 local terms energy: -148.856629 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.242 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: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -544.561568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031376 (E_RNA) where: Base-Base interactions energy: -399.414 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.188 local terms energy: -145.429014 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -47.530 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: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -553.904649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.529568 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.002 local terms energy: -154.420627 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -535.779350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033739 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -144.900 Base-Backbone interact. energy: 2.445 local terms energy: -141.546223 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.938 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: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -537.832155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.832155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.978042 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.032 local terms energy: -141.349988 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -49.210 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: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -458.908238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.908238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972174 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.572 local terms energy: -124.475865 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -517.789825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347666 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -140.205 Base-Backbone interact. energy: 1.868 local terms energy: -152.129642 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 3.558 (S_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: 478 Temperature: 1.350000 Total energy: -418.874323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.874323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.247720 (E_RNA) where: Base-Base interactions energy: -300.726 where: short stacking energy: -102.193 Base-Backbone interact. energy: 3.286 local terms energy: -127.808090 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -578.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246677 (E_RNA) where: Base-Base interactions energy: -417.655 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.006 local terms energy: -162.925442 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.922 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -565.147987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298247 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.002 local terms energy: -156.965740 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -557.656506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.656506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.010950 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -152.575 Base-Backbone interact. energy: -0.003 local terms energy: -157.374327 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.168 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -549.063998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.063998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.460961 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.009 local terms energy: -153.303085 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.493 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: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -547.822099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.822099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065958 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.046 local terms energy: -155.207175 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -536.482659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.482659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561116 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.007 local terms energy: -149.079464 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -528.308230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963369 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.010 local terms energy: -148.588230 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.440 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: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -530.935630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333168 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.156 local terms energy: -150.318231 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -449.769429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.769429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026818 (E_RNA) where: Base-Base interactions energy: -338.233 where: short stacking energy: -118.574 Base-Backbone interact. energy: -0.102 local terms energy: -114.692320 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -400.581723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.581723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.979458 (E_RNA) where: Base-Base interactions energy: -301.575 where: short stacking energy: -105.642 Base-Backbone interact. energy: 1.019 local terms energy: -110.423262 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -580.300660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.573509 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.000 local terms energy: -168.154781 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -572.390525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703042 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -163.923611 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -48.948 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -555.090625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.090625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654270 (E_RNA) where: Base-Base interactions energy: -405.672 where: short stacking energy: -158.743 Base-Backbone interact. energy: -0.004 local terms energy: -149.978524 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.548 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -550.140724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.140724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528185 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.001 local terms energy: -146.069046 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.748 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -556.443702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.755678 (E_RNA) where: Base-Base interactions energy: -395.324 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.290 local terms energy: -161.141776 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -49.119 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: 480 Temperature: 1.150000 Total energy: -553.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.600207 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -152.907 Base-Backbone interact. energy: -0.007 local terms energy: -158.949861 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -534.077213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.822089 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.000 local terms energy: -144.504395 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -528.043048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.043048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524235 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.012 local terms energy: -148.853206 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.085 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -454.292432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.292432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752356 (E_RNA) where: Base-Base interactions energy: -344.685 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.531 local terms energy: -114.536647 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -373.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003812 (E_RNA) where: Base-Base interactions energy: -275.661 where: short stacking energy: -106.323 Base-Backbone interact. energy: 1.422 local terms energy: -114.764763 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 15.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -571.278457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098766 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.044 local terms energy: -165.732936 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -36.006 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -569.378400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.077614 (E_RNA) where: Base-Base interactions energy: -403.052 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.001 local terms energy: -167.024437 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.931 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: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -555.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518683 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -151.830 Base-Backbone interact. energy: -0.005 local terms energy: -151.023827 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.538 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: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -554.107738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262481 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.004 local terms energy: -149.713025 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -556.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.725503 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.001 local terms energy: -160.520325 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.304 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: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -544.757872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295691 (E_RNA) where: Base-Base interactions energy: -395.802 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.030 local terms energy: -149.464069 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.179 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: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -541.942168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.822201 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.000 local terms energy: -147.121384 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.880 (S_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: 481 Temperature: 1.250000 Total energy: -524.049815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.049815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.143005 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -147.793 Base-Backbone interact. energy: -0.008 local terms energy: -128.864077 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -465.411891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.483405 (E_RNA) where: Base-Base interactions energy: -342.610 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.468 local terms energy: -123.405264 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -39.880 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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -385.851815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.851815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.461562 (E_RNA) where: Base-Base interactions energy: -283.493 where: short stacking energy: -103.317 Base-Backbone interact. energy: -1.029 local terms energy: -106.939640 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 5.610 (S_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: 482 Temperature: 0.900000 Total energy: -573.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.039074 (E_RNA) where: Base-Base interactions energy: -411.673 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.030 local terms energy: -162.335981 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -567.776673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058525 (E_RNA) where: Base-Base interactions energy: -413.751 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.042 local terms energy: -156.623242 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -570.718709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.718709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974778 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.018 local terms energy: -161.160440 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -548.265334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.265334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.565274 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.001 local terms energy: -150.497840 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -45.449 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -542.728854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.728854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259367 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.416 local terms energy: -151.581101 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -544.409677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.409677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021831 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.005 local terms energy: -151.503266 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -540.299019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.299019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.388302 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.167 local terms energy: -151.723552 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -522.251897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.251897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453171 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.037 local terms energy: -132.854602 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -477.708706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.708706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.954487 (E_RNA) where: Base-Base interactions energy: -345.234 where: short stacking energy: -129.732 Base-Backbone interact. energy: 3.252 local terms energy: -140.972969 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 5.246 (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: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -378.798760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.798760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.902679 (E_RNA) where: Base-Base interactions energy: -281.938 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.472 local terms energy: -105.492389 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 9.104 (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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -573.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938505 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.732 local terms energy: -160.533869 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -571.932481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.478491 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -157.038 Base-Backbone interact. energy: -0.001 local terms energy: -162.562567 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.559 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -562.333961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720136 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.009 local terms energy: -159.193554 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.386 (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: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -550.432361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.533463 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.038 local terms energy: -153.165988 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.830 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -539.911234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.911234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232143 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.001 local terms energy: -144.948712 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.625 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: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -533.460561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.460561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979953 (E_RNA) where: Base-Base interactions energy: -386.271 where: short stacking energy: -144.780 Base-Backbone interact. energy: -0.003 local terms energy: -147.705090 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -542.170387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.170387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753944 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.003 local terms energy: -139.062525 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.640 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: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -510.076489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.076489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.093094 (E_RNA) where: Base-Base interactions energy: -376.015 where: short stacking energy: -139.137 Base-Backbone interact. energy: -0.061 local terms energy: -135.017575 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -44.965 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: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -474.516693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.272417 (E_RNA) where: Base-Base interactions energy: -341.855 where: short stacking energy: -127.149 Base-Backbone interact. energy: -0.368 local terms energy: -138.049863 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 5.756 (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: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -397.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.336017 (E_RNA) where: Base-Base interactions energy: -283.590 where: short stacking energy: -104.086 Base-Backbone interact. energy: -0.816 local terms energy: -120.929182 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -568.092920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359627 (E_RNA) where: Base-Base interactions energy: -406.966 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.392983 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -561.345998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.345998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.575421 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.004 local terms energy: -156.752093 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -48.801 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -555.066730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.066730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286968 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.008 local terms energy: -150.180561 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -551.898080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.898080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.029622 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.000 local terms energy: -148.689661 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -542.168442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.168442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.431775 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.016 local terms energy: -136.969182 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -547.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023753 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.001 local terms energy: -146.319816 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -46.063 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: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -537.691892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.005716 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.003 local terms energy: -153.230937 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -46.524 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: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -530.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.848090 (E_RNA) where: Base-Base interactions energy: -384.602 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.006 local terms energy: -146.307404 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -454.064706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.064706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403538 (E_RNA) where: Base-Base interactions energy: -345.100 where: short stacking energy: -120.949 Base-Backbone interact. energy: 0.796 local terms energy: -111.098761 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 1.339 (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: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -381.156838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156108 (E_RNA) where: Base-Base interactions energy: -282.394 where: short stacking energy: -106.237 Base-Backbone interact. energy: 6.021 local terms energy: -115.783200 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 10.999 (S_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: 485 Temperature: 0.900000 Total energy: -573.388833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.388833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723881 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -159.785271 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -575.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.567889 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -158.289 Base-Backbone interact. energy: -0.001 local terms energy: -164.848830 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.697 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -557.684677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.814278 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.001 local terms energy: -151.309702 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -551.988450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.988450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602090 (E_RNA) where: Base-Base interactions energy: -393.809 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.001 local terms energy: -158.792547 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.103 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: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -542.300302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561331 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.157 local terms energy: -154.766949 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -540.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.595985 (E_RNA) where: Base-Base interactions energy: -390.730 where: short stacking energy: -145.145 Base-Backbone interact. energy: 0.198 local terms energy: -150.063987 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -543.934344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.934344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025634 (E_RNA) where: Base-Base interactions energy: -397.346 where: short stacking energy: -144.224 Base-Backbone interact. energy: -0.001 local terms energy: -146.678301 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -532.223363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020170 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -149.515 Base-Backbone interact. energy: -0.005 local terms energy: -141.314156 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -477.844202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.844202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.764014 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.675 local terms energy: -124.909481 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 3.920 (S_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: 485 Temperature: 1.350000 Total energy: -376.875819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.705625 (E_RNA) where: Base-Base interactions energy: -269.573 where: short stacking energy: -100.290 Base-Backbone interact. energy: 1.148 local terms energy: -114.280838 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 5.830 (S_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: 486 Temperature: 0.900000 Total energy: -579.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758499 (E_RNA) where: Base-Base interactions energy: -416.988 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.769579 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -560.979174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.979174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204806 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.009 local terms energy: -157.771936 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -560.772623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.772623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037171 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.002 local terms energy: -156.075431 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -557.448882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.448882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572892 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.122 local terms energy: -151.553596 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -550.785546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418929 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.005 local terms energy: -148.398282 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -526.038255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.125941 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.044 local terms energy: -140.733090 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -538.013442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.013442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415786 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -141.815 Base-Backbone interact. energy: -0.004 local terms energy: -157.217242 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.463 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: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -517.540294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.540294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.014680 (E_RNA) where: Base-Base interactions energy: -377.123 where: short stacking energy: -146.392 Base-Backbone interact. energy: -0.002 local terms energy: -141.900360 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -466.995217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.995217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855066 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -122.152 Base-Backbone interact. energy: -0.977 local terms energy: -135.493409 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 3.860 (S_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: 486 Temperature: 1.350000 Total energy: -329.831806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.831806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.491692 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -79.813 Base-Backbone interact. energy: 4.069 local terms energy: -95.851049 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 6.660 (S_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: 487 Temperature: 0.900000 Total energy: -571.282034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394603 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.005 local terms energy: -160.076603 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -50.070 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -560.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148194 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -152.035 Base-Backbone interact. energy: 0.649 local terms energy: -161.088751 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.081 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -561.016983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.016983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.261690 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.242 local terms energy: -148.125435 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.786 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: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -557.317863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.317863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956452 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -152.336 Base-Backbone interact. energy: -0.042 local terms energy: -163.978330 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -48.799 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: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -537.197418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.197418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.686731 (E_RNA) where: Base-Base interactions energy: -401.140 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.002 local terms energy: -136.544995 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -47.143 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -568.802692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.802692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132866 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.002 local terms energy: -164.291326 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -534.185905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.185905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540333 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -144.045 Base-Backbone interact. energy: -0.008 local terms energy: -147.053281 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -512.316201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.316201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.238842 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.791 local terms energy: -138.449996 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -450.610488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.610488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.604838 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -126.414 Base-Backbone interact. energy: 2.417 local terms energy: -119.875108 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 2.994 (S_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: 487 Temperature: 1.350000 Total energy: -368.189843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.189843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365629 (E_RNA) where: Base-Base interactions energy: -268.928 where: short stacking energy: -91.559 Base-Backbone interact. energy: -0.734 local terms energy: -107.703884 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -578.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.623912 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.002 local terms energy: -171.097118 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -50.818 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -565.514360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751460 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -160.613 Base-Backbone interact. energy: -0.196 local terms energy: -160.639371 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -564.095699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.095699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.171459 (E_RNA) where: Base-Base interactions energy: -400.826 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.001 local terms energy: -163.344655 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -552.456113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.456113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.825668 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.002 local terms energy: -152.068391 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.869 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -555.448224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637144 (E_RNA) where: Base-Base interactions energy: -402.718 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.006 local terms energy: -152.912874 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -532.060199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.503311 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.002 local terms energy: -133.530289 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -531.817331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.817331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314781 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.006 local terms energy: -142.014005 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -49.228 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -516.422512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.075830 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.050 local terms energy: -140.566316 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -47.272 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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -460.064472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.064472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338979 (E_RNA) where: Base-Base interactions energy: -329.902 where: short stacking energy: -122.698 Base-Backbone interact. energy: -1.372 local terms energy: -131.064576 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.275 (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: 488 Temperature: 1.350000 Total energy: -368.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.542191 (E_RNA) where: Base-Base interactions energy: -266.955 where: short stacking energy: -89.422 Base-Backbone interact. energy: 1.357 local terms energy: -113.944523 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 10.897 (S_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: 489 Temperature: 0.900000 Total energy: -577.561698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.088378 (E_RNA) where: Base-Base interactions energy: -408.377 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.002 local terms energy: -169.709342 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -559.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097038 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -153.106 Base-Backbone interact. energy: -0.020 local terms energy: -149.564922 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -49.465 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: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -558.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973154 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.001 local terms energy: -155.370351 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -557.546263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.546263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.913267 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.082 local terms energy: -161.553146 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.519 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: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -550.216010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.377375 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.577 local terms energy: -150.691217 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -535.074945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.026700 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.004 local terms energy: -144.854703 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -523.421824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.164797 (E_RNA) where: Base-Base interactions energy: -387.391 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.038 local terms energy: -136.735586 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -482.198549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.198549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698696 (E_RNA) where: Base-Base interactions energy: -356.322 where: short stacking energy: -131.673 Base-Backbone interact. energy: 0.230 local terms energy: -131.607148 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -509.315372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938421 (E_RNA) where: Base-Base interactions energy: -375.894 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.023 local terms energy: -134.278877 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -382.417460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.238197 (E_RNA) where: Base-Base interactions energy: -284.567 where: short stacking energy: -100.413 Base-Backbone interact. energy: 4.764 local terms energy: -106.434295 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 3.821 (S_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: 490 Temperature: 0.900000 Total energy: -567.197355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742474 (E_RNA) where: Base-Base interactions energy: -408.522 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.003 local terms energy: -159.217845 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.317 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -574.803461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.803461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965323 (E_RNA) where: Base-Base interactions energy: -411.178 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.002 local terms energy: -163.785915 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -50.800 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: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -563.704902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998175 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.002 local terms energy: -159.707746 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.911 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: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -557.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456713 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.051 local terms energy: -156.042535 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.202 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: 490 Temperature: 1.100000 Total energy: -552.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.836751 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -152.509 Base-Backbone interact. energy: -0.469 local terms energy: -143.277916 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -544.699809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.699809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844837 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -150.883 Base-Backbone interact. energy: -0.212 local terms energy: -146.844153 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -528.696490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.696490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.292717 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.044 local terms energy: -148.209361 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -49.582 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: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -478.520799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680883 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.012 local terms energy: -131.321235 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 1.160 (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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -516.723350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.723350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727976 (E_RNA) where: Base-Base interactions energy: -380.375 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.001 local terms energy: -137.351554 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.846 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: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -349.248104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.513620 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -70.423 Base-Backbone interact. energy: -0.135 local terms energy: -106.017365 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -570.558057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.558057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067981 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.005 local terms energy: -160.170942 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -572.066437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.193024 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.013 local terms energy: -162.155995 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -566.001189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.001189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537437 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.000 local terms energy: -158.676335 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -560.426668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.638013 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.001 local terms energy: -159.004007 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -554.073898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326667 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.281 local terms energy: -155.040435 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.019 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -542.462624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487224 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.000 local terms energy: -153.098151 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -545.317230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.317230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781380 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.290 local terms energy: -152.665676 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -524.543381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.543381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.805428 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.152 local terms energy: -140.692000 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -44.800 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -460.468571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.468571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.765126 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.590 local terms energy: -126.520293 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -374.373245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.737313 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -103.277 Base-Backbone interact. energy: 2.319 local terms energy: -115.498579 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 8.364 (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/H112-5714befd_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -576.082571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.407298 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.004 local terms energy: -166.106965 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -564.826711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.826711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419902 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.019 local terms energy: -162.652614 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -554.796068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145495 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.209 local terms energy: -151.106769 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -558.295975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.773164 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.000 local terms energy: -156.036631 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -50.153 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -546.743978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.743978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.015179 (E_RNA) where: Base-Base interactions energy: -397.750 where: short stacking energy: -150.191 Base-Backbone interact. energy: -0.001 local terms energy: -149.264025 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -547.258238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377111 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.023 local terms energy: -156.452544 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.915 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -533.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362081 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -145.096 Base-Backbone interact. energy: -0.001 local terms energy: -151.032354 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.812 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -511.764854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.764854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908336 (E_RNA) where: Base-Base interactions energy: -374.880 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.002 local terms energy: -137.026440 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -461.202474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.303116 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -133.061 Base-Backbone interact. energy: -1.650 local terms energy: -117.670124 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -361.798746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.798746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583301 (E_RNA) where: Base-Base interactions energy: -262.860 where: short stacking energy: -96.327 Base-Backbone interact. energy: 1.479 local terms energy: -109.203092 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)